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

• ChemBase编号: 777716
• 分子式: C13H16N2O2S
• 平均质量: 264.34334
• 单一同位素质量: 264.09324876
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)c(occ1)C
• Canonical SMILES: CN(C(=O)c1ccoc1C)CCc1scnc1C
• InChI: InChI=1S/C13H16N2O2S/c1-9-12(18-8-14-9)4-6-15(3)13(16)11-5-7-17-10(11)2/h5,7-8H,4,6H2,1-3H3
• InChIKey: UMHRKGDJDMJLGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.546454
• LogD (pH = 7.4): 1.5467776
• Log P: 1.5467818
• 摩尔折射率: 71.6549 cm^3
• 极化性: 26.494768 Å^3
• 极化表面积: 46.34 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: 1.57
• LOG S: -2.47
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4