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

• ChemBase编号: 486713
• 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(CCOc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H26N4O3/c1-17-7-9-19(10-8-17)30-14-13-28(2)24(29)12-11-22-26-27-23(31-22)15-18-16-25-21-6-4-3-5-20(18)21/h3-10,16,25H,11-15H2,1-2H3
• InChIKey: GDBGKFSYMXQANM-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-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
• IUPAC传统名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
• 别名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide

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): 2.75666
• LogD (pH = 7.4): 2.75666
• Log P: 2.75666
• 摩尔折射率: 119.7757 cm^3
• 极化性: 46.282314 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -5.88
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 9