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

• ChemBase ID: 331928
• Molecular Formular: C21H31N5O4
• Molecular Mass: 417.50194
• Monoisotopic Mass: 417.2376045
• SMILES: n12c(nnc1CCN(Cc1c(c(OCC)ccc1)O)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cccc(c1O)OCC)C
• InChI: InChI=1S/C21H31N5O4/c1-4-30-17-7-5-6-16(20(17)28)14-25-10-8-18-23-24-21(26(18)12-11-25)15(2)22-19(27)9-13-29-3/h5-7,15,28H,4,8-14H2,1-3H3,(H,22,27)
• InChIKey: VQUBPOPAZIGXRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.313492
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.3010015
• LogD (pH = 7.4): -0.5483126
• Log P: 0.122385316
• Molar Refractivity: 115.422 cm^3
• Polarizability: 43.651558 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -0.44
• LOG S: -2.65
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 6