N,2-dimethyl-4-phenyl-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 761512
• 分子式: C19H18N2OS
• 平均质量: 322.42402
• 单一同位素质量: 322.11398421
• SMILES: c1(C(=O)N(Cc2cscc2)C)c(c2ccccc2)ccnc1C
• Canonical SMILES: CN(C(=O)c1c(C)nccc1c1ccccc1)Cc1cscc1
• InChI: InChI=1S/C19H18N2OS/c1-14-18(19(22)21(2)12-15-9-11-23-13-15)17(8-10-20-14)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3
• InChIKey: RIGIVDIURWZYTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-4-phenyl-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N,2-dimethyl-4-phenyl-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• 别名: N,2-dimethyl-4-phenyl-N-(3-thienylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2313275
• LogD (pH = 7.4): 3.3355565
• Log P: 3.3370764
• 摩尔折射率: 94.219 cm^3
• 极化性: 36.91941 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 2.75
• LOG S: -3.9
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4