N-[4-methyl-3-(3-methylbenzamido)phenyl]-1H-indole-3-carboxamide

• ChemBase编号: 794453
• 分子式: C24H21N3O2
• 平均质量: 383.44244
• 单一同位素质量: 383.16337693
• SMILES: c1(C(=O)Nc2cc(NC(=O)c3cc(ccc3)C)c(cc2)C)c[nH]c2c1cccc2
• Canonical SMILES: Cc1cccc(c1)C(=O)Nc1cc(ccc1C)NC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H21N3O2/c1-15-6-5-7-17(12-15)23(28)27-22-13-18(11-10-16(22)2)26-24(29)20-14-25-21-9-4-3-8-19(20)21/h3-14,25H,1-2H3,(H,26,29)(H,27,28)
• InChIKey: IUOCIOPURFXNJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-3-(3-methylbenzamido)phenyl]-1H-indole-3-carboxamide
• IUPAC传统名: N-[4-methyl-3-(3-methylbenzamido)phenyl]-1H-indole-3-carboxamide
• 别名: N-{4-methyl-3-[(3-methylbenzoyl)amino]phenyl}-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.72282
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 5.28262
• LogD (pH = 7.4): 5.282618
• Log P: 5.2826204
• 摩尔折射率: 118.2939 cm^3
• 极化性: 44.319695 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.75
• LOG S: -5.2
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4