2-[4-(3-chloro-4-methylbenzoyl)morpholin-3-yl]-N-(pyridin-3-yl)acetamide

• ChemBase编号: 530241
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: N1(C(=O)c2cc(c(cc2)C)Cl)C(CC(=O)Nc2cnccc2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1ccc(c(c1)Cl)C)Nc1cccnc1
• InChI: InChI=1S/C19H20ClN3O3/c1-13-4-5-14(9-17(13)20)19(25)23-7-8-26-12-16(23)10-18(24)22-15-3-2-6-21-11-15/h2-6,9,11,16H,7-8,10,12H2,1H3,(H,22,24)
• InChIKey: UDFZPWCBHYZTEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-chloro-4-methylbenzoyl)morpholin-3-yl]-N-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-[4-(3-chloro-4-methylbenzoyl)morpholin-3-yl]-N-(pyridin-3-yl)acetamide
• 别名: 2-[4-(3-chloro-4-methylbenzoyl)-3-morpholinyl]-N-3-pyridinylacetamide

理论计算性质

JChem

• Acid pKa: 12.65962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1329978
• LogD (pH = 7.4): 2.1612191
• Log P: 2.1615965
• 摩尔折射率: 100.4249 cm^3
• 极化性: 37.74142 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.1
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4