methyl 3-(2-methoxyacetamido)-5-{[(9-methyl-9H-carbazol-3-yl)formamido]methyl}benzoate

• ChemBase编号: 604792
• 分子式: C26H25N3O5
• 平均质量: 459.4938
• 单一同位素质量: 459.17942092
• SMILES: n1(c2c(c3c1cccc3)cc(C(=O)NCc1cc(C(=O)OC)cc(NC(=O)COC)c1)cc2)C
• Canonical SMILES: COCC(=O)Nc1cc(CNC(=O)c2ccc3c(c2)c2ccccc2n3C)cc(c1)C(=O)OC
• InChI: InChI=1S/C26H25N3O5/c1-29-22-7-5-4-6-20(22)21-13-17(8-9-23(21)29)25(31)27-14-16-10-18(26(32)34-3)12-19(11-16)28-24(30)15-33-2/h4-13H,14-15H2,1-3H3,(H,27,31)(H,28,30)
• InChIKey: GRCGCPAFICCPDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxyacetamido)-5-{[(9-methyl-9H-carbazol-3-yl)formamido]methyl}benzoate
• IUPAC传统名: methyl 3-(2-methoxyacetamido)-5-{[(9-methylcarbazol-3-yl)formamido]methyl}benzoate
• 别名: methyl 3-[(methoxyacetyl)amino]-5-({[(9-methyl-9H-carbazol-3-yl)carbonyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 12.590975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1804168
• LogD (pH = 7.4): 3.1804144
• Log P: 3.180417
• 摩尔折射率: 130.2983 cm^3
• 极化性: 50.885357 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.99
• LOG S: -7.03
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 6