N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 460638
• 分子式: C17H23ClN2O3S
• 平均质量: 370.89412
• 单一同位素质量: 370.11179129
• SMILES: N1C(C(=O)N(Cc2c(Cl)cccc2)CCOC)CSC(C1=O)(C)C
• Canonical SMILES: COCCN(C(=O)C1CSC(C(=O)N1)(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C17H23ClN2O3S/c1-17(2)16(22)19-14(11-24-17)15(21)20(8-9-23-3)10-12-6-4-5-7-13(12)18/h4-7,14H,8-11H2,1-3H3,(H,19,22)
• InChIKey: HMWLVBZJSHYZMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-(2-chlorobenzyl)-N-(2-methoxyethyl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.520589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9891698
• LogD (pH = 7.4): 1.9888822
• Log P: 1.9891735
• 摩尔折射率: 97.1906 cm^3
• 极化性: 37.936054 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.24
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6