2,8-dimethyl-4-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carbonyl}quinoline

• ChemBase编号: 719017
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(N1C(c2noc(c2)C(C)C)CCC1)c1c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)N2CCCC2c2noc(c2)C(C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H25N3O2/c1-13(2)20-12-18(24-27-20)19-9-6-10-25(19)22(26)17-11-15(4)23-21-14(3)7-5-8-16(17)21/h5,7-8,11-13,19H,6,9-10H2,1-4H3
• InChIKey: GEAFMMSCLZYZEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.12

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9452727
• LogD (pH = 7.4): 3.9489381
• Log P: 3.948985
• 摩尔折射率: 105.4478 cm^3
• 极化性: 40.965675 Å^3
• 极化表面积: 59.23 Å^2