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

• ChemBase编号: 764123
• 分子式: C12H18N2O2S
• 平均质量: 254.34852
• 单一同位素质量: 254.10889883
• SMILES: C(=O)(N(CCc1c(ncs1)C)C)C1OCCC1
• Canonical SMILES: O=C(N(CCc1scnc1C)C)C1CCCO1
• InChI: InChI=1S/C12H18N2O2S/c1-9-11(17-8-13-9)5-6-14(2)12(15)10-4-3-7-16-10/h8,10H,3-7H2,1-2H3
• InChIKey: MWMSCUGLJRAWNO-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-2-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]oxolane-2-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.981882
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.79610485
• LogD (pH = 7.4): 0.79642856
• Log P: 0.79643273
• 摩尔折射率: 67.061 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: -0.19
• LOG S: -2.2
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4