1-{3-[2-(4-chlorophenyl)morpholin-4-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 683250
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C19H21ClN2O3/c1-14-3-2-4-19(24)22(14)10-9-18(23)21-11-12-25-17(13-21)15-5-7-16(20)8-6-15/h2-8,17H,9-13H2,1H3
• InChIKey: TZXRHORJPMFINM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-chlorophenyl)morpholin-4-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[2-(4-chlorophenyl)morpholin-4-yl]-3-oxopropyl}-6-methylpyridin-2-one
• 别名: 1-{3-[2-(4-chlorophenyl)morpholin-4-yl]-3-oxopropyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9678006
• LogD (pH = 7.4): 1.9678006
• Log P: 1.9678006
• 摩尔折射率: 99.3228 cm^3
• 极化性: 37.316593 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.24
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4