N-[3-methoxy-4-(3-methylbutanamido)phenyl]-1H-indole-5-carboxamide

• ChemBase编号: 718033
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C(=O)(Nc1cc(c(NC(=O)CC(C)C)cc1)OC)c1cc2c([nH]cc2)cc1
• Canonical SMILES: COc1cc(ccc1NC(=O)CC(C)C)NC(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H23N3O3/c1-13(2)10-20(25)24-18-7-5-16(12-19(18)27-3)23-21(26)15-4-6-17-14(11-15)8-9-22-17/h4-9,11-13,22H,10H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: PHOUWIQWGGBFNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methoxy-4-(3-methylbutanamido)phenyl]-1H-indole-5-carboxamide
• IUPAC传统名: N-[3-methoxy-4-(3-methylbutanamido)phenyl]-1H-indole-5-carboxamide
• 别名: N-{3-methoxy-4-[(3-methylbutanoyl)amino]phenyl}-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.520452
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.6760552
• LogD (pH = 7.4): 3.676052
• Log P: 3.6760554
• 摩尔折射率: 107.7807 cm^3
• 极化性: 41.064983 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.84
• LOG S: -4.29
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 6