3-(furan-2-yl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 574539
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: n1nc(c(s1)CNC(=O)CC(c1occc1)c1ccccc1)C
• Canonical SMILES: O=C(CC(c1ccco1)c1ccccc1)NCc1snnc1C
• InChI: InChI=1S/C17H17N3O2S/c1-12-16(23-20-19-12)11-18-17(21)10-14(15-8-5-9-22-15)13-6-3-2-4-7-13/h2-9,14H,10-11H2,1H3,(H,18,21)
• InChIKey: XKPOEWJIEZKBQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(furan-2-yl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-phenylpropanamide
• 别名: 3-(2-furyl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.471568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4524317
• LogD (pH = 7.4): 2.4524324
• Log P: 2.4524326
• 摩尔折射率: 89.0832 cm^3
• 极化性: 33.65899 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.12
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6