N,2-dimethyl-N-(quinolin-5-ylmethyl)-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 633664
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: C(=O)(C(NC(=O)c1sccc1)(C)C)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)C(NC(=O)c1cccs1)(C)C)Cc1cccc2c1cccn2
• InChI: InChI=1S/C20H21N3O2S/c1-20(2,22-18(24)17-10-6-12-26-17)19(25)23(3)13-14-7-4-9-16-15(14)8-5-11-21-16/h4-12H,13H2,1-3H3,(H,22,24)
• InChIKey: JGSPQLLUVZQINR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-(quinolin-5-ylmethyl)-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N,2-dimethyl-N-(quinolin-5-ylmethyl)-2-(thiophen-2-ylformamido)propanamide
• 别名: N-{1,1-dimethyl-2-[methyl(quinolin-5-ylmethyl)amino]-2-oxoethyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.32464
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9444094
• LogD (pH = 7.4): 2.9622614
• Log P: 2.9624944
• 摩尔折射率: 102.3643 cm^3
• 极化性: 40.287308 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.0
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5