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

• ChemBase编号: 554772
• 分子式: C24H24N4O4
• 平均质量: 432.47176
• 单一同位素质量: 432.17975527
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)CCc1nnc(o1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1ccc2c(c1)OCO2)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C24H24N4O4/c1-16-12-18-4-2-3-5-19(18)28(16)11-10-25-22(29)8-9-23-26-27-24(32-23)14-17-6-7-20-21(13-17)31-15-30-20/h2-7,12-13H,8-11,14-15H2,1H3,(H,25,29)
• InChIKey: CCRJMCWXYRRGCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.148973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2237046
• LogD (pH = 7.4): 2.2237048
• Log P: 2.2237048
• 摩尔折射率: 119.1879 cm^3
• 极化性: 46.22601 Å^3
• 极化表面积: 91.41 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: 7
• 质子供体: 1
• Log P: 1.77
• LOG S: -5.71
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 8