N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1,7-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 861044
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)NCCc1nc(on1)C1CCCC1)C
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C20H24N4O2/c1-13-6-5-9-15-12-16(24(2)18(13)15)19(25)21-11-10-17-22-20(26-23-17)14-7-3-4-8-14/h5-6,9,12,14H,3-4,7-8,10-11H2,1-2H3,(H,21,25)
• InChIKey: BBUNHEDKMXEOIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1,7-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1,7-dimethylindole-2-carboxamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1,7-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.099014
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6877985
• LogD (pH = 7.4): 3.6877987
• Log P: 3.6877987
• 摩尔折射率: 101.4157 cm^3
• 极化性: 38.676945 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.02
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5