N-[2-(2-chloro-6-methylphenoxy)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 622361
• 分子式: C16H21ClN2O3S
• 平均质量: 356.86754
• 单一同位素质量: 356.09614122
• SMILES: N1C(=O)C(SCC1C(=O)NCCOc1c(Cl)cccc1C)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCCOc1c(C)cccc1Cl
• InChI: InChI=1S/C16H21ClN2O3S/c1-10-5-4-6-11(17)13(10)22-8-7-18-14(20)12-9-23-16(2,3)15(21)19-12/h4-6,12H,7-9H2,1-3H3,(H,18,20)(H,19,21)
• InChIKey: DNPZKARVSUOLJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.3551855
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2454655
• LogD (pH = 7.4): 2.2450445
• Log P: 2.2454708
• 摩尔折射率: 92.2312 cm^3
• 极化性: 36.03391 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 2.36
• LOG S: -3.82
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5