6-ethyl-2-methyl-4-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]quinoline

• ChemBase编号: 476297
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: C(=O)(N1C(c2noc(c2)C)CCC1)c1c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCC1c1noc(c1)C
• InChI: InChI=1S/C21H23N3O2/c1-4-15-7-8-18-16(12-15)17(10-13(2)22-18)21(25)24-9-5-6-20(24)19-11-14(3)26-23-19/h7-8,10-12,20H,4-6,9H2,1-3H3
• InChIKey: GEBUVSWUZFICTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-4-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]quinoline
• IUPAC传统名: 6-ethyl-2-methyl-4-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]quinoline
• 别名: 6-ethyl-2-methyl-4-{[2-(5-methyl-3-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): 3.5012753
• LogD (pH = 7.4): 3.5059981
• Log P: 3.5060587
• 摩尔折射率: 101.0532 cm^3
• 极化性: 39.121048 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.72
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3