methyl 2-{3-[(phenylformamido)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}benzoate

• ChemBase编号: 843025
• 分子式: C23H23N5O4
• 平均质量: 433.45982
• 单一同位素质量: 433.17500424
• SMILES: n12c(nnc1CCN(C(=O)c1c(C(=O)OC)cccc1)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CCn2c(CC1)nnc2CNC(=O)c1ccccc1
• InChI: InChI=1S/C23H23N5O4/c1-32-23(31)18-10-6-5-9-17(18)22(30)27-12-11-19-25-26-20(28(19)14-13-27)15-24-21(29)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H,24,29)
• InChIKey: BEDYSXHNIZPSEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{3-[(phenylformamido)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}benzoate
• IUPAC传统名: methyl 2-{3-[(phenylformamido)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}benzoate
• 别名: methyl 2-({3-[(benzoylamino)methyl]-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}carbonyl)benzoate

理论计算性质

JChem

• Acid pKa: 14.807564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1544968
• LogD (pH = 7.4): 1.1545521
• Log P: 1.1545529
• 摩尔折射率: 119.6075 cm^3
• 极化性: 44.062595 Å^3
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.14
• LOG S: -5.76
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 5