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

• ChemBase编号: 635100
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CN2c3c(CC2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)CN1CCc2c1cccc2
• InChI: InChI=1S/C19H24N4O2/c1-13(2)18-20-19(25-21-18)16-8-5-10-23(16)17(24)12-22-11-9-14-6-3-4-7-15(14)22/h3-4,6-7,13,16H,5,8-12H2,1-2H3
• InChIKey: BGAJIXRNCMIMHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-indol-1-yl)-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2,3-dihydroindol-1-yl)-1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
• 别名: 1-{2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-2-oxoethyl}indoline

理论计算性质

JChem

• Acid pKa: 18.459623
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3710117
• LogD (pH = 7.4): 3.3710117
• Log P: 3.3710117
• 摩尔折射率: 97.1642 cm^3
• 极化性: 36.033886 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.33
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4