3-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 519677
• 分子式: C18H18Cl2N2O3
• 平均质量: 381.25312
• 单一同位素质量: 380.06944781
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: Clc1cc(ccc1Cl)C1OCCN(C1)C(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C18H18Cl2N2O3/c1-11-3-5-13(17(23)21(11)2)18(24)22-7-8-25-16(10-22)12-4-6-14(19)15(20)9-12/h3-6,9,16H,7-8,10H2,1-2H3
• InChIKey: KIVJTNUIJLYOIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-1,6-dimethylpyridin-2-one
• 别名: 3-{[2-(3,4-dichlorophenyl)morpholin-4-yl]carbonyl}-1,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.444092
• LogD (pH = 7.4): 2.4440923
• Log P: 2.4440923
• 摩尔折射率: 99.4179 cm^3
• 极化性: 37.424297 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.72
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 2