6-chloro-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 442456
• 分子式: C15H17ClN2OS
• 平均质量: 308.82628
• 单一同位素质量: 308.07501185
• SMILES: N(C(=O)c1nc(Cl)ccc1)(Cc1cscc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1cccc(n1)Cl)Cc1cscc1)C
• InChI: InChI=1S/C15H17ClN2OS/c1-11(2)8-18(9-12-6-7-20-10-12)15(19)13-4-3-5-14(16)17-13/h3-7,10-11H,8-9H2,1-2H3
• InChIKey: WWMDOYAGEHPLOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)pyridine-2-carboxamide
• 别名: 6-chloro-N-isobutyl-N-(3-thienylmethyl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.012856
• LogD (pH = 7.4): 4.012856
• Log P: 4.012856
• 摩尔折射率: 83.7296 cm^3
• 极化性: 31.66876 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.48
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5