2-{4-[2-(dimethylamino)benzoyl]morpholin-3-yl}-N-(oxan-4-yl)acetamide

• ChemBase编号: 394576
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1C(CC(=O)NC2CCOCC2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1ccccc1N(C)C)NC1CCOCC1
• InChI: InChI=1S/C20H29N3O4/c1-22(2)18-6-4-3-5-17(18)20(25)23-9-12-27-14-16(23)13-19(24)21-15-7-10-26-11-8-15/h3-6,15-16H,7-14H2,1-2H3,(H,21,24)
• InChIKey: WZAWMLPTKOWLHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(dimethylamino)benzoyl]morpholin-3-yl}-N-(oxan-4-yl)acetamide
• IUPAC传统名: 2-{4-[2-(dimethylamino)benzoyl]morpholin-3-yl}-N-(oxan-4-yl)acetamide
• 别名: 2-{4-[2-(dimethylamino)benzoyl]-3-morpholinyl}-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.53704
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3131351
• LogD (pH = 7.4): 0.31346017
• Log P: 0.3134643
• 摩尔折射率: 104.0815 cm^3
• 极化性: 39.408634 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.1
• LOG S: -2.31
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5