N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]oxolane-3-carboxamide

• ChemBase编号: 339005
• 分子式: C12H18N2O2S
• 平均质量: 254.34852
• 单一同位素质量: 254.10889883
• SMILES: C(=O)(C1COCC1)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)C1COCC1
• InChI: InChI=1S/C12H18N2O2S/c1-9-11(17-8-13-9)3-5-14(2)12(15)10-4-6-16-7-10/h8,10H,3-7H2,1-2H3
• InChIKey: YQRASYCCZUJUKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]oxolane-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]oxolane-3-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4848172
• LogD (pH = 7.4): 0.48514095
• Log P: 0.4851451
• 摩尔折射率: 67.317 cm^3
• 极化性: 25.809208 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: -0.1
• LOG S: -2.28
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4