1-methyl-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 836046
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1C(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C20H26N4O3/c1-12(2)17-21-18(27-22-17)16-9-6-10-24(16)20(26)14-11-13-7-4-5-8-15(13)23(3)19(14)25/h11-12,16H,4-10H2,1-3H3
• InChIKey: WBUJRWPFXADTNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
• 别名: 3-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-1-methyl-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.447602
• LogD (pH = 7.4): 2.4476025
• Log P: 2.4476025
• 摩尔折射率: 103.7236 cm^3
• 极化性: 38.293285 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.84
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 3