methyl 3-{[(9-methyl-9H-carbazol-3-yl)formamido]methyl}-5-(pyridine-4-amido)benzoate

• ChemBase编号: 579303
• 分子式: C29H24N4O4
• 平均质量: 492.52526
• 单一同位素质量: 492.17975527
• SMILES: n1(c2c(c3c1cccc3)cc(C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c3ccncc3)c1)cc2)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccc3c(c2)c2ccccc2n3C)cc(c1)NC(=O)c1ccncc1
• InChI: InChI=1S/C29H24N4O4/c1-33-25-6-4-3-5-23(25)24-16-20(7-8-26(24)33)27(34)31-17-18-13-21(29(36)37-2)15-22(14-18)32-28(35)19-9-11-30-12-10-19/h3-16H,17H2,1-2H3,(H,31,34)(H,32,35)
• InChIKey: AJECPPFNAAEIKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(9-methyl-9H-carbazol-3-yl)formamido]methyl}-5-(pyridine-4-amido)benzoate
• IUPAC传统名: methyl 3-{[(9-methylcarbazol-3-yl)formamido]methyl}-5-(pyridine-4-amido)benzoate
• 别名: methyl 3-(isonicotinoylamino)-5-({[(9-methyl-9H-carbazol-3-yl)carbonyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 12.079264
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9908032
• LogD (pH = 7.4): 3.991029
• Log P: 3.9910405
• 摩尔折射率: 142.3585 cm^3
• 极化性: 55.196083 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.74
• LOG S: -7.99
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6