N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-1H-indole-3-carboxamide

• ChemBase编号: 793158
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(C(=O)Nc2c(c(C(=O)NC(C)(C)C)ccc2)C)c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)Nc1cccc(c1C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C21H23N3O2/c1-13-14(20(26)24-21(2,3)4)9-7-11-17(13)23-19(25)16-12-22-18-10-6-5-8-15(16)18/h5-12,22H,1-4H3,(H,23,25)(H,24,26)
• InChIKey: OSBPDAJNGVABFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-1H-indole-3-carboxamide
• IUPAC传统名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-1H-indole-3-carboxamide
• 别名: N-{3-[(tert-butylamino)carbonyl]-2-methylphenyl}-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.656852
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.8055897
• LogD (pH = 7.4): 3.8055878
• Log P: 3.80559
• 摩尔折射率: 105.4999 cm^3
• 极化性: 40.12576 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: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.65
• LOG S: -4.01
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4