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

• ChemBase编号: 331684
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)N(C(c1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)C(N(C(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2)C)C
• InChI: InChI=1S/C24H26N4O3/c1-16(17-7-6-8-19(13-17)30-3)28(2)24(29)12-11-22-26-27-23(31-22)14-18-15-25-21-10-5-4-9-20(18)21/h4-10,13,15-16,25H,11-12,14H2,1-3H3
• InChIKey: YECGCDABGLSKGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.959842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5825658
• LogD (pH = 7.4): 2.582566
• Log P: 2.582566
• 摩尔折射率: 119.6769 cm^3
• 极化性: 46.35536 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -5.12
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 7