N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 778702
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: n1(c(=O)cccc1C)CCC(=O)N(Cc1c(ccc(c1)Cl)OCC)C
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)CCn1c(C)cccc1=O)C)Cl
• InChI: InChI=1S/C19H23ClN2O3/c1-4-25-17-9-8-16(20)12-15(17)13-21(3)18(23)10-11-22-14(2)6-5-7-19(22)24/h5-9,12H,4,10-11,13H2,1-3H3
• InChIKey: DOSYMABDQCCCGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-(5-chloro-2-ethoxybenzyl)-N-methyl-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3256707
• LogD (pH = 7.4): 2.3256707
• Log P: 2.3256707
• 摩尔折射率: 101.7899 cm^3
• 极化性: 38.019176 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.11
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 7