2-methyl-N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 534293
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: C1(C(=O)Nc2c1c(ccc2)C)NC(=O)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: O=C(c1cccs1)NC(C(=O)NC1C(=O)Nc2c1c(C)ccc2)(C)C
• InChI: InChI=1S/C18H19N3O3S/c1-10-6-4-7-11-13(10)14(16(23)19-11)20-17(24)18(2,3)21-15(22)12-8-5-9-25-12/h4-9,14H,1-3H3,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: YLJVKZITQBPIIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: 2-methyl-N-(4-methyl-2-oxo-1,3-dihydroindol-3-yl)-2-(thiophen-2-ylformamido)propanamide
• 别名: N-{1,1-dimethyl-2-[(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)amino]-2-oxoethyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.582714
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2455802
• LogD (pH = 7.4): 2.2455552
• Log P: 2.2455807
• 摩尔折射率: 96.6367 cm^3
• 极化性: 35.961044 Å^3
• 极化表面积: 87.3 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: 3
• 质子供体: 3
• Log P: 1.87
• LOG S: -3.4
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4