1-ethyl-4,6-dimethyl-3-[2-(thiophen-2-yl)azetidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 422749
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N1C(c2sccc2)CC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1CCC1c1cccs1)C
• InChI: InChI=1S/C17H20N2O2S/c1-4-18-12(3)10-11(2)15(16(18)20)17(21)19-8-7-13(19)14-6-5-9-22-14/h5-6,9-10,13H,4,7-8H2,1-3H3
• InChIKey: QUVXNCFWVPSKMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4,6-dimethyl-3-[2-(thiophen-2-yl)azetidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4,6-dimethyl-3-[2-(thiophen-2-yl)azetidine-1-carbonyl]pyridin-2-one
• 别名: 1-ethyl-4,6-dimethyl-3-{[2-(2-thienyl)azetidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8559885
• LogD (pH = 7.4): 1.8559889
• Log P: 1.8559889
• 摩尔折射率: 89.5507 cm^3
• 极化性: 33.404938 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.1
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3