N-(1-{7-[2-(3,4-dimethoxyphenyl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-2-(dimethylamino)acetamide

• ChemBase编号: 318264
• 分子式: C25H38N6O4
• 平均质量: 486.60702
• 单一同位素质量: 486.29545373
• SMILES: c1(n2c(nn1)CCN(C(=O)Cc1cc(c(cc1)OC)OC)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCc2n(CC1)c(nn2)C(NC(=O)CN(C)C)CC(C)C
• InChI: InChI=1S/C25H38N6O4/c1-17(2)13-19(26-23(32)16-29(3)4)25-28-27-22-9-10-30(11-12-31(22)25)24(33)15-18-7-8-20(34-5)21(14-18)35-6/h7-8,14,17,19H,9-13,15-16H2,1-6H3,(H,26,32)
• InChIKey: QOQPBULUJLOVQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[2-(3,4-dimethoxyphenyl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-2-(dimethylamino)acetamide
• IUPAC传统名: N-(1-{7-[2-(3,4-dimethoxyphenyl)acetyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-2-(dimethylamino)acetamide
• 别名: N~1~-(1-{7-[(3,4-dimethoxyphenyl)acetyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 12.716565
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3161209
• LogD (pH = 7.4): 0.32159117
• Log P: 0.6760972
• 摩尔折射率: 135.486 cm^3
• 极化性: 51.753094 Å^3
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.08
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 6