N-cyclohexyl-1-methyl-2-oxo-6-(propan-2-yl)-N-(thiophen-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 444986
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N(Cc1cscc1)C1CCCCC1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C(C)C)N(C1CCCCC1)Cc1cscc1
• InChI: InChI=1S/C21H28N2O2S/c1-15(2)19-10-9-18(20(24)22(19)3)21(25)23(13-16-11-12-26-14-16)17-7-5-4-6-8-17/h9-12,14-15,17H,4-8,13H2,1-3H3
• InChIKey: SJGPNSIONBABBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-methyl-2-oxo-6-(propan-2-yl)-N-(thiophen-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-6-isopropyl-1-methyl-2-oxo-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• 别名: N-cyclohexyl-6-isopropyl-1-methyl-2-oxo-N-(3-thienylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.861943
• LogD (pH = 7.4): 3.8619442
• Log P: 3.8619442
• 摩尔折射率: 108.1792 cm^3
• 极化性: 40.758366 Å^3
• 极化表面积: 40.62 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: 3.71
• LOG S: -5.08
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5