N-{3-[2-(4-chlorophenyl)morpholin-4-yl]-3-oxopropyl}-N-methylmethanesulfonamide

• ChemBase编号: 833474
• 分子式: C15H21ClN2O4S
• 平均质量: 360.85624
• 单一同位素质量: 360.09105584
• SMILES: S(=O)(=O)(N(CCC(=O)N1CC(c2ccc(cc2)Cl)OCC1)C)C
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H21ClN2O4S/c1-17(23(2,20)21)8-7-15(19)18-9-10-22-14(11-18)12-3-5-13(16)6-4-12/h3-6,14H,7-11H2,1-2H3
• InChIKey: BBIPHCQOUCMJHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(4-chlorophenyl)morpholin-4-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{3-[2-(4-chlorophenyl)morpholin-4-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• 别名: N-{3-[2-(4-chlorophenyl)morpholin-4-yl]-3-oxopropyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43729255
• LogD (pH = 7.4): 0.43729258
• Log P: 0.43729258
• 摩尔折射率: 88.422 cm^3
• 极化性: 35.34033 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 2.25
• LOG S: -3.75
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4