N-{2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-oxoethyl}-2-methylpropanamide

• ChemBase编号: 374133
• 分子式: C16H20Cl2N2O3
• 平均质量: 359.2476
• 单一同位素质量: 358.08509787
• SMILES: N1(C(=O)CNC(=O)C(C)C)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(C(C)C)NCC(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H20Cl2N2O3/c1-10(2)16(22)19-8-15(21)20-5-6-23-14(9-20)11-3-4-12(17)13(18)7-11/h3-4,7,10,14H,5-6,8-9H2,1-2H3,(H,19,22)
• InChIKey: UWJYFOCUXVNYCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-oxoethyl}-2-methylpropanamide
• IUPAC传统名: N-{2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-oxoethyl}-2-methylpropanamide
• 别名: N-{2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-oxoethyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.816889
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3291316
• LogD (pH = 7.4): 2.329117
• Log P: 2.3291318
• 摩尔折射率: 89.2311 cm^3
• 极化性: 34.976032 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: 2.94
• LOG S: -4.33
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4