N-(1-{7-[(2,6-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: 591075
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: n12c(nnc1CCN(Cc1c(OC)cccc1OC)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: COc1cccc(c1CN1CCn2c(CC1)nnc2C(NC(=O)CCc1ccccc1)C)OC
• InChI: InChI=1S/C26H33N5O3/c1-19(27-25(32)13-12-20-8-5-4-6-9-20)26-29-28-24-14-15-30(16-17-31(24)26)18-21-22(33-2)10-7-11-23(21)34-3/h4-11,19H,12-18H2,1-3H3,(H,27,32)
• InChIKey: KIFPOUPORRPHIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2,6-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-[(2,6-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-(2,6-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: 12.790481
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.69939053
• LogD (pH = 7.4): 2.230165
• Log P: 2.472636
• 摩尔折射率: 133.3258 cm^3
• 极化性: 50.745377 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 1.81
• LOG S: -4.48
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7