N-(3-chloro-2-methylphenyl)-2-[4-(pyrrolidine-1-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 484021
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: C(=O)(N1C(CC(=O)Nc2c(c(Cl)ccc2)C)COCC1)N1CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1C)Cl)CC1COCCN1C(=O)N1CCCC1
• InChI: InChI=1S/C18H24ClN3O3/c1-13-15(19)5-4-6-16(13)20-17(23)11-14-12-25-10-9-22(14)18(24)21-7-2-3-8-21/h4-6,14H,2-3,7-12H2,1H3,(H,20,23)
• InChIKey: LFRYJVUUPKDVRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2-methylphenyl)-2-[4-(pyrrolidine-1-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-(3-chloro-2-methylphenyl)-2-[4-(pyrrolidine-1-carbonyl)morpholin-3-yl]acetamide
• 别名: N-(3-chloro-2-methylphenyl)-2-[4-(1-pyrrolidinylcarbonyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.969766
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0446985
• LogD (pH = 7.4): 2.0446985
• Log P: 2.0446985
• 摩尔折射率: 97.9224 cm^3
• 极化性: 37.047897 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.86
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3