N,5-dimethyl-N-[2-(oxan-4-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 556788
• 分子式: C14H21NO2S
• 平均质量: 267.38704
• 单一同位素质量: 267.12929992
• SMILES: c1(C(=O)N(CCC2CCOCC2)C)sc(cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C)CCC1CCOCC1
• InChI: InChI=1S/C14H21NO2S/c1-11-3-4-13(18-11)14(16)15(2)8-5-12-6-9-17-10-7-12/h3-4,12H,5-10H2,1-2H3
• InChIKey: AJWMOKVPWTVGMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[2-(oxan-4-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[2-(oxan-4-yl)ethyl]thiophene-2-carboxamide
• 别名: N,5-dimethyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6183822
• LogD (pH = 7.4): 2.6183822
• Log P: 2.6183822
• 摩尔折射率: 74.8475 cm^3
• 极化性: 28.300406 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.57
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4