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

• ChemBase编号: 855847
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1ccc(c2occc2)cc1)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1ccc(cc1)c1ccco1)C)C)C
• InChI: InChI=1S/C19H20N2O2S/c1-12(18-13(2)24-14(3)20-18)21(4)19(22)16-9-7-15(8-10-16)17-6-5-11-23-17/h5-12H,1-4H3
• InChIKey: ZFORBBRJTWRBBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7778547
• LogD (pH = 7.4): 3.7810962
• Log P: 3.7811377
• 摩尔折射率: 95.7466 cm^3
• 极化性: 37.383465 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: 2.86
• LOG S: -4.12
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4