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

• ChemBase编号: 396249
• 分子式: C25H29N5O4
• 平均质量: 463.52886
• 单一同位素质量: 463.22195443
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(CC2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C25H29N5O4/c1-33-21-9-7-19(8-10-21)24(31)26-13-11-22-27-28-23-12-14-29(15-16-30(22)23)17-18-3-5-20(6-4-18)25(32)34-2/h3-10H,11-17H2,1-2H3,(H,26,31)
• InChIKey: WUELMWIJXOAJMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(3-{2-[(4-methoxyphenyl)formamido]ethyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(3-{2-[(4-methoxyphenyl)formamido]ethyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzoate
• 别名: methyl 4-[(3-{2-[(4-methoxybenzoyl)amino]ethyl}-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 15.072066
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5995792
• LogD (pH = 7.4): 1.1659423
• Log P: 1.8772987
• 摩尔折射率: 130.441 cm^3
• 极化性: 48.76567 Å^3
• 极化表面积: 98.58 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: 1
• Log P: 1.2
• LOG S: -4.93
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7