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

• ChemBase编号: 323148
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: n12c(nnc1CCNC(=O)c1c(cc(cc1)C)C)CCN(Cc1c(ccc(c1)OC)OC)CC2
• Canonical SMILES: COc1ccc(cc1CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1C)C)OC
• InChI: InChI=1S/C26H33N5O3/c1-18-5-7-22(19(2)15-18)26(32)27-11-9-24-28-29-25-10-12-30(13-14-31(24)25)17-20-16-21(33-3)6-8-23(20)34-4/h5-8,15-16H,9-14,17H2,1-4H3,(H,27,32)
• InChIKey: TWGULPVVRTVBIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.561927
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7855101
• LogD (pH = 7.4): 2.4083438
• Log P: 2.7429934
• 摩尔折射率: 134.9613 cm^3
• 极化性: 50.37647 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.69
• LOG S: -5.18
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6