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

• ChemBase编号: 484019
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: n1c(c(sc1CNC(=O)CCc1nnc(o1)CCc1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C20H24N4O3S/c1-13-14(2)28-20(22-13)12-21-17(25)9-11-19-24-23-18(27-19)10-6-15-4-7-16(26-3)8-5-15/h4-5,7-8H,6,9-12H2,1-3H3,(H,21,25)
• InChIKey: RHQKDKIMHVINRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.023163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7967108
• LogD (pH = 7.4): 1.7973033
• Log P: 1.7973118
• 摩尔折射率: 108.0591 cm^3
• 极化性: 40.594166 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -5.22
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 8