methyl (2S)-2-{[7-(2-methoxyacetamido)-1-methyl-2-phenyl-1H-1,3-benzodiazol-5-yl]formamido}-2-phenylacetate

• ChemBase编号: 333426
• 分子式: C27H26N4O5
• 平均质量: 486.51914
• 单一同位素质量: 486.19031995
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)N[C@H](C(=O)OC)c1ccccc1)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)N[C@@H](c1ccccc1)C(=O)OC
• InChI: InChI=1S/C27H26N4O5/c1-31-24-20(28-22(32)16-35-2)14-19(15-21(24)29-25(31)18-12-8-5-9-13-18)26(33)30-23(27(34)36-3)17-10-6-4-7-11-17/h4-15,23H,16H2,1-3H3,(H,28,32)(H,30,33)/t23-/m0/s1
• InChIKey: QMSHWUXLEQLKFN-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[7-(2-methoxyacetamido)-1-methyl-2-phenyl-1H-1,3-benzodiazol-5-yl]formamido}-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-{[7-(2-methoxyacetamido)-1-methyl-2-phenyl-1,3-benzodiazol-5-yl]formamido}-2-phenylacetate
• 别名: methyl (2S)-[({7-[(methoxyacetyl)amino]-1-methyl-2-phenyl-1H-benzimidazol-5-yl}carbonyl)amino](phenyl)acetate

理论计算性质

JChem

• Acid pKa: 11.539389
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1815467
• LogD (pH = 7.4): 3.205813
• Log P: 3.2061622
• 摩尔折射率: 145.4699 cm^3
• 极化性: 52.79857 Å^3
• 极化表面积: 111.55 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: 7
• 质子供体: 2
• Log P: 3.92
• LOG S: -6.83
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 7