N-cyclopropyl-1,4,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 577061
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N(Cc1c(ccs1)C)C1CC1
• Canonical SMILES: Cc1ccsc1CN(C(=O)c1c(C)cc(n(c1=O)C)C)C1CC1
• InChI: InChI=1S/C18H22N2O2S/c1-11-7-8-23-15(11)10-20(14-5-6-14)18(22)16-12(2)9-13(3)19(4)17(16)21/h7-9,14H,5-6,10H2,1-4H3
• InChIKey: NLZVCVBPZPBTNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1,4,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1,4,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-oxopyridine-3-carboxamide
• 别名: N-cyclopropyl-1,4,6-trimethyl-N-[(3-methyl-2-thienyl)methyl]-2-oxo-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): 2.5299644
• LogD (pH = 7.4): 2.529965
• Log P: 2.529965
• 摩尔折射率: 94.4879 cm^3
• 极化性: 35.160305 Å^3
• 极化表面积: 40.62 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: 2.21
• LOG S: -3.5
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4