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

• ChemBase编号: 492677
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: N1C(=O)C(SCC1C(=O)NCCc1c(OC)cccc1)(C)C
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C16H22N2O3S/c1-16(2)15(20)18-12(10-22-16)14(19)17-9-8-11-6-4-5-7-13(11)21-3/h4-7,12H,8-10H2,1-3H3,(H,17,19)(H,18,20)
• InChIKey: MTLMXGVSSCRHSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.85
• 极化表面积: 67.43 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.117331
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3394173
• LogD (pH = 7.4): 1.3393445
• Log P: 1.3394183
• 摩尔折射率: 87.6638 cm^3
• 极化性: 34.18559 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5