4-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-2,7,8-trimethylquinoline

• ChemBase编号: 842468
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(C2N(C(=O)c3c4c(nc(c3)C)c(c(cc4)C)C)CCC2)c(onc1C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCCC2c2c(C)noc2C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C22H25N3O2/c1-12-8-9-17-18(11-13(2)23-21(17)14(12)3)22(26)25-10-6-7-19(25)20-15(4)24-27-16(20)5/h8-9,11,19H,6-7,10H2,1-5H3
• InChIKey: OTGJXHIWACWHIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4636536
• LogD (pH = 7.4): 3.4725063
• Log P: 3.4726205
• 摩尔折射率: 106.532 cm^3
• 极化性: 40.805553 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: 2.7
• LOG S: -4.16
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2