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

• ChemBase编号: 351538
• 分子式: C26H33N5O4
• 平均质量: 479.57132
• 单一同位素质量: 479.25325456
• SMILES: n12c(nnc1CCN(Cc1cc(c(c(c1)OC)O)OC)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)C(NC(=O)CCc2ccccc2)C)cc(c1O)OC
• InChI: InChI=1S/C26H33N5O4/c1-18(27-24(32)10-9-19-7-5-4-6-8-19)26-29-28-23-11-12-30(13-14-31(23)26)17-20-15-21(34-2)25(33)22(16-20)35-3/h4-8,15-16,18,33H,9-14,17H2,1-3H3,(H,27,32)
• InChIKey: ZJKWRYGRYOUWNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-phenylpropanamide
• IUPAC传统名: N-(1-{7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-phenylpropanamide
• 别名: N-{1-[7-(4-hydroxy-3,5-dimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 9.335354
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.061571483
• LogD (pH = 7.4): 1.6523447
• Log P: 1.9769791
• 摩尔折射率: 135.3067 cm^3
• 极化性: 51.362423 Å^3
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.77
• LOG S: -4.2
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 7