3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 357188
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: n1c(scc1CNC(=O)CCc1nnc(o1)CCc1cc(OC)ccc1)C(C)C
• Canonical SMILES: COc1cccc(c1)CCc1nnc(o1)CCC(=O)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C21H26N4O3S/c1-14(2)21-23-16(13-29-21)12-22-18(26)8-10-20-25-24-19(28-20)9-7-15-5-4-6-17(11-15)27-3/h4-6,11,13-14H,7-10,12H2,1-3H3,(H,22,26)
• InChIKey: WCCXAXKUFIPKCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.540307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3943713
• LogD (pH = 7.4): 2.3949654
• Log P: 2.394973
• 摩尔折射率: 112.2042 cm^3
• 极化性: 42.505417 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -5.48
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 8