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

• ChemBase ID: 391576
• Molecular Formular: C23H29N5O4
• Molecular Mass: 439.50746
• Monoisotopic Mass: 439.22195443
• SMILES: c1(n2c(nn1)CCN(Cc1cc(cc(c1)OC)OC)CC2)C(NC(=O)c1c(occ1)C)C
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)C(NC(=O)c2ccoc2C)C)cc(c1)OC
• InChI: InChI=1S/C23H29N5O4/c1-15(24-23(29)20-6-10-32-16(20)2)22-26-25-21-5-7-27(8-9-28(21)22)14-17-11-18(30-3)13-19(12-17)31-4/h6,10-13,15H,5,7-9,14H2,1-4H3,(H,24,29)
• InChIKey: VLAHTJLOEFFASB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(3,5-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylfuran-3-carboxamide
• IUPAC Traditional name: N-(1-{7-[(3,5-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylfuran-3-carboxamide
• Synonyms: N-{1-[7-(3,5-dimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-methyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.446304
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8960821
• LogD (pH = 7.4): 0.8364615
• Log P: 1.3877088
• Molar Refractivity: 122.3365 cm^3
• Polarizability: 45.520027 Å^3
• Polar Surface Area: 94.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.93
• LOG S: -3.84
• Polar Surface Area: 94.65 Å^2
• Rotatable Bonds: 5