3-chloro-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]pyridine-4-carboxamide

• ChemBase编号: 736346
• 分子式: C16H19ClN2OS
• 平均质量: 322.85286
• 单一同位素质量: 322.09066192
• SMILES: C(=O)(N(Cc1c(ccs1)C)CC(C)C)c1c(Cl)cncc1
• Canonical SMILES: CC(CN(C(=O)c1ccncc1Cl)Cc1sccc1C)C
• InChI: InChI=1S/C16H19ClN2OS/c1-11(2)9-19(10-15-12(3)5-7-21-15)16(20)13-4-6-18-8-14(13)17/h4-8,11H,9-10H2,1-3H3
• InChIKey: VFEFBLTVZIQJOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]pyridine-4-carboxamide
• IUPAC传统名: 3-chloro-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]pyridine-4-carboxamide
• 别名: 3-chloro-N-isobutyl-N-[(3-methyl-2-thienyl)methyl]isonicotinamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0526085
• LogD (pH = 7.4): 4.0526886
• Log P: 4.0526896
• 摩尔折射率: 87.8656 cm^3
• 极化性: 33.38854 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: 4.0
• LOG S: -4.97
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5