3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide

• ChemBase编号: 479138
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H28N4O3/c1-18-7-10-20(11-8-18)31-16-15-29(2)25(30)14-13-24-28-27-23(32-24)12-9-19-17-26-22-6-4-3-5-21(19)22/h3-8,10-11,17,26H,9,12-16H2,1-2H3
• InChIKey: JJKMZWMMHQCCCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.13493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2012286
• LogD (pH = 7.4): 3.2012289
• Log P: 3.2012289
• 摩尔折射率: 124.3767 cm^3
• 极化性: 48.049072 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -6.38
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 10