(2R)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}oxolane-2-carboxamide

• ChemBase编号: 712133
• 分子式: C14H16N2O2S2
• 平均质量: 308.41904
• 单一同位素质量: 308.06531976
• SMILES: n1c(scc1CN(C(=O)[C@@H]1OCCC1)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)[C@H]1CCCO1
• InChI: InChI=1S/C14H16N2O2S2/c1-16(14(17)11-4-2-6-18-11)8-10-9-20-13(15-10)12-5-3-7-19-12/h3,5,7,9,11H,2,4,6,8H2,1H3/t11-/m1/s1
• InChIKey: ILEZLKGKSWWJPO-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}oxolane-2-carboxamide
• IUPAC传统名: (2R)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}oxolane-2-carboxamide
• 别名: (2R)-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.925907
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.127326
• LogD (pH = 7.4): 2.1273518
• Log P: 2.127352
• 摩尔折射率: 89.2893 cm^3
• 极化性: 31.152536 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.64
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4