2-{4-[1-(4-chlorophenyl)cyclobutanecarbonyl]morpholin-3-yl}-N-methylacetamide

• ChemBase编号: 514728
• 分子式: C18H23ClN2O3
• 平均质量: 350.83982
• 单一同位素质量: 350.13972029
• SMILES: C(=O)(N1C(CC(=O)NC)COCC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CNC(=O)CC1COCCN1C(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H23ClN2O3/c1-20-16(22)11-15-12-24-10-9-21(15)17(23)18(7-2-8-18)13-3-5-14(19)6-4-13/h3-6,15H,2,7-12H2,1H3,(H,20,22)
• InChIKey: DCJJULNNUDFMEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(4-chlorophenyl)cyclobutanecarbonyl]morpholin-3-yl}-N-methylacetamide
• IUPAC传统名: 2-{4-[1-(4-chlorophenyl)cyclobutanecarbonyl]morpholin-3-yl}-N-methylacetamide
• 别名: 2-(4-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-3-morpholinyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.457059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9082876
• LogD (pH = 7.4): 1.9082878
• Log P: 1.9082878
• 摩尔折射率: 91.9079 cm^3
• 极化性: 35.97582 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.75
• LOG S: -3.25
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4