2-chloro-5-acetamido-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]benzamide

• ChemBase编号: 517119
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C(=O)c1c(ccc(c1)NC(=O)C)Cl)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)N(Cc1[nH]c2c(c1C)cccc2)C)Cl
• InChI: InChI=1S/C20H20ClN3O2/c1-12-15-6-4-5-7-18(15)23-19(12)11-24(3)20(26)16-10-14(22-13(2)25)8-9-17(16)21/h4-10,23H,11H2,1-3H3,(H,22,25)
• InChIKey: GYHZWQRVCOBEIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]benzamide
• 别名: 5-(acetylamino)-2-chloro-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.008419
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3696508
• LogD (pH = 7.4): 3.3696508
• Log P: 3.3696508
• 摩尔折射率: 105.2154 cm^3
• 极化性: 40.154694 Å^3
• 极化表面积: 65.2 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: 2
• Log P: 3.55
• LOG S: -4.93
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4