4-(1H-indol-3-yl)-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}butan-1-one

• ChemBase编号: 582136
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CCCc2c[nH]c3c2cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H26N4O2/c1-14(2)20-23-21(27-24-20)18-10-6-12-25(18)19(26)11-5-7-15-13-22-17-9-4-3-8-16(15)17/h3-4,8-9,13-14,18,22H,5-7,10-12H2,1-2H3
• InChIKey: VVUCIDWVKBGIAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indol-3-yl)-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}butan-1-one
• IUPAC传统名: 4-(1H-indol-3-yl)-1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
• 别名: 3-{4-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-4-oxobutyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.170927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2182913
• LogD (pH = 7.4): 4.2182913
• Log P: 4.2182913
• 摩尔折射率: 104.9375 cm^3
• 极化性: 40.883816 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.18
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6