2,6,8-trimethyl-4-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]quinoline

• ChemBase编号: 469118
• 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)c(cc(c2)C)C
• Canonical SMILES: Cc1onc(c1)C1CCCN1C(=O)c1cc(C)nc2c1cc(C)cc2C
• InChI: InChI=1S/C21H23N3O2/c1-12-8-13(2)20-16(9-12)17(10-14(3)22-20)21(25)24-7-5-6-19(24)18-11-15(4)26-23-18/h8-11,19H,5-7H2,1-4H3
• InChIKey: IDDQCBJOHORKLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6,8-trimethyl-4-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]quinoline
• IUPAC传统名: 2,6,8-trimethyl-4-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]quinoline
• 别名: 2,6,8-trimethyl-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): 3.5700324
• LogD (pH = 7.4): 3.5748496
• Log P: 3.5749114
• 摩尔折射率: 101.4934 cm^3
• 极化性: 39.04395 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