methyl (2S)-2-{[5-(2-methoxyacetamido)-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazol-7-yl]formamido}-2-phenylacetate

• ChemBase编号: 408629
• 分子式: C26H25N5O5
• 平均质量: 487.5072
• 单一同位素质量: 487.18556893
• SMILES: n1(c(nc2c1c(C(=O)N[C@H](C(=O)OC)c1ccccc1)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N[C@@H](c1ccccc1)C(=O)OC)C)c1ccncc1
• InChI: InChI=1S/C26H25N5O5/c1-31-23-19(25(33)30-22(26(34)36-3)16-7-5-4-6-8-16)13-18(28-21(32)15-35-2)14-20(23)29-24(31)17-9-11-27-12-10-17/h4-14,22H,15H2,1-3H3,(H,28,32)(H,30,33)/t22-/m0/s1
• InChIKey: MYIJUEPQEUGVBB-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[5-(2-methoxyacetamido)-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazol-7-yl]formamido}-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-{[6-(2-methoxyacetamido)-3-methyl-2-(pyridin-4-yl)-1,3-benzodiazol-4-yl]formamido}-2-phenylacetate
• 别名: methyl (2S)-({[5-[(methoxyacetyl)amino]-1-methyl-2-(4-pyridinyl)-1H-benzimidazol-7-yl]carbonyl}amino)(phenyl)acetate

理论计算性质

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 2.49
• LOG S: -5.92
• 极化表面积: 124.44 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.95332
• LogD (pH = 7.4): 1.9880298
• Log P: 1.9884899
• 摩尔折射率: 143.313 cm^3
• 极化性: 51.908787 Å^3
• 极化表面积: 124.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 12.371086
• 质子受体: 6