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

• ChemBase编号: 332410
• 分子式: C24H36N6O4
• 平均质量: 472.58044
• 单一同位素质量: 472.27980366
• SMILES: c1(n2c(nn1)CCN(C(=O)COc1ccc(cc1)OC)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N1CCn2c(CC1)nnc2C(NC(=O)CN(C)C)CC(C)C
• InChI: InChI=1S/C24H36N6O4/c1-17(2)14-20(25-22(31)15-28(3)4)24-27-26-21-10-11-29(12-13-30(21)24)23(32)16-34-19-8-6-18(33-5)7-9-19/h6-9,17,20H,10-16H2,1-5H3,(H,25,31)
• InChIKey: RMQFUZRGZXXVOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(1-{7-[2-(4-methoxyphenoxy)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(1-{7-[2-(4-methoxyphenoxy)acetyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
• 别名: N~1~-(1-{7-[(4-methoxyphenoxy)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: 12.661939
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4758857
• LogD (pH = 7.4): 0.16182522
• Log P: 0.5163322
• 摩尔折射率: 130.263 cm^3
• 极化性: 49.917683 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: 0.77
• LOG S: -2.5
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 7