N-{2-[2-(4-chlorophenyl)morpholin-4-yl]-2-oxoethyl}-2-methylpropanamide

• ChemBase编号: 537385
• 分子式: C16H21ClN2O3
• 平均质量: 324.80254
• 单一同位素质量: 324.12407022
• SMILES: N1(C(=O)CNC(=O)C(C)C)CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: O=C(C(C)C)NCC(=O)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H21ClN2O3/c1-11(2)16(21)18-9-15(20)19-7-8-22-14(10-19)12-3-5-13(17)6-4-12/h3-6,11,14H,7-10H2,1-2H3,(H,18,21)
• InChIKey: GYWMNYDFFJBAAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.534494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.725087
• LogD (pH = 7.4): 1.7250843
• Log P: 1.725087
• 摩尔折射率: 84.4263 cm^3
• 极化性: 33.02437 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: 2.47
• LOG S: -3.68
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4