N-(1-{7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)furan-3-carboxamide

• ChemBase ID: 503770
• Molecular Formular: C24H31N5O4
• Molecular Mass: 453.53404
• Monoisotopic Mass: 453.2376045
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)O)OCC)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1cocc1
• InChI: InChI=1S/C24H31N5O4/c1-4-33-20-13-17(5-6-19(20)30)14-28-9-7-21-26-27-23(29(21)11-10-28)22(16(2)3)25-24(31)18-8-12-32-15-18/h5-6,8,12-13,15-16,22,30H,4,7,9-11,14H2,1-3H3,(H,25,31)
• InChIKey: HADBTXAIZUMTLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)furan-3-carboxamide
• IUPAC Traditional name: N-(1-{7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)furan-3-carboxamide
• Synonyms: N-{1-[7-(3-ethoxy-4-hydroxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.920015
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.03372
• LogD (pH = 7.4): 1.7054538
• Log P: 2.2865567
• Molar Refractivity: 126.4487 cm^3
• Polarizability: 47.359634 Å^3
• Polar Surface Area: 105.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.4
• LOG S: -4.06
• Polar Surface Area: 105.65 Å^2
• Rotatable Bonds: 5