N-[(5-chloro-2-ethoxyphenyl)methyl]-N,6,6-trimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 531131
• 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(ccc(c2)Cl)OCC)C)CSC(C1=O)(C)C
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)C1CSC(C(=O)N1)(C)C)C)Cl
• InChI: InChI=1S/C17H23ClN2O3S/c1-5-23-14-7-6-12(18)8-11(14)9-20(4)15(21)13-10-24-17(2,3)16(22)19-13/h6-8,13H,5,9-10H2,1-4H3,(H,19,22)
• InChIKey: LQSUJYRUASUYIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N,6,6-trimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N,6,6-trimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-(5-chloro-2-ethoxybenzyl)-N,6,6-trimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.401448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.235281
• LogD (pH = 7.4): 2.2349024
• Log P: 2.2352858
• 摩尔折射率: 97.3589 cm^3
• 极化性: 37.91095 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.42
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5