N-(1,3-benzoxazol-2-ylmethyl)-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide

• ChemBase编号: 545811
• 分子式: C24H23N5O3
• 平均质量: 429.47112
• 单一同位素质量: 429.18008962
• SMILES: n1c(oc2c1cccc2)CN(C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(N(Cc1nc2c(o1)cccc2)C)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H23N5O3/c1-29(15-23-26-19-8-4-5-9-20(19)31-23)24(30)13-12-22-28-27-21(32-22)11-10-16-14-25-18-7-3-2-6-17(16)18/h2-9,14,25H,10-13,15H2,1H3
• InChIKey: JRAUGUDASNODTE-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.1880164
• LogD (pH = 7.4): 2.188017
• Log P: 2.188017
• 摩尔折射率: 119.388 cm^3
• 极化性: 47.26165 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -5.69
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 8