N-cyclopropyl-6,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 392938
• 分子式: C16H22N2O2S2
• 平均质量: 338.48808
• 单一同位素质量: 338.11226995
• SMILES: C(=O)(C1NC(=O)C(SC1)(C)C)N(Cc1c(ccs1)C)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1sccc1C)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C16H22N2O2S2/c1-10-6-7-21-13(10)8-18(11-4-5-11)14(19)12-9-22-16(2,3)15(20)17-12/h6-7,11-12H,4-5,8-9H2,1-3H3,(H,17,20)
• InChIKey: JCUANMSQMXAVHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-6,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide
• 别名: N-cyclopropyl-6,6-dimethyl-N-[(3-methyl-2-thienyl)methyl]-5-oxothiomorpholine-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.65

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.209782
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3239708
• LogD (pH = 7.4): 2.3239121
• Log P: 2.3239717
• 摩尔折射率: 90.4846 cm^3
• 极化性: 35.04861 Å^3
• 极化表面积: 49.41 Å^2