2,7,8-trimethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]quinoline

• ChemBase编号: 455187
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: C(=O)(N1C(c2onc(c2)C)CCC1)c1c2c(nc(c1)C)c(c(cc2)C)C
• Canonical SMILES: Cc1noc(c1)C1CCCN1C(=O)c1cc(C)nc2c1ccc(c2C)C
• InChI: InChI=1S/C21H23N3O2/c1-12-7-8-16-17(10-13(2)22-20(16)15(12)4)21(25)24-9-5-6-18(24)19-11-14(3)23-26-19/h7-8,10-11,18H,5-6,9H2,1-4H3
• InChIKey: LGLYYTBJAOFLFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7,8-trimethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]quinoline
• IUPAC传统名: 2,7,8-trimethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]quinoline
• 别名: 2,7,8-trimethyl-4-{[2-(3-methyl-5-isoxazolyl)-1-pyrrolidinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1842031
• LogD (pH = 7.4): 3.1929476
• Log P: 3.1930602
• 摩尔折射率: 101.2598 cm^3
• 极化性: 39.041378 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.66
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2