N-(furan-2-ylmethyl)-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 858816
• 分子式: C13H16N2O2S
• 平均质量: 264.34334
• 单一同位素质量: 264.09324876
• SMILES: n1c(c(sc1)CCC(=O)N(Cc1occc1)C)C
• Canonical SMILES: O=C(N(Cc1ccco1)C)CCc1scnc1C
• InChI: InChI=1S/C13H16N2O2S/c1-10-12(18-9-14-10)5-6-13(16)15(2)8-11-4-3-7-17-11/h3-4,7,9H,5-6,8H2,1-2H3
• InChIKey: BEKXZOWWNRAUGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-(2-furylmethyl)-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4029611
• LogD (pH = 7.4): 1.4032903
• Log P: 1.4032944
• 摩尔折射率: 70.3237 cm^3
• 极化性: 26.769644 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.24
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5