4-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-2,6-dimethylquinoline

• ChemBase编号: 666487
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(C2N(C(=O)c3c4c(nc(c3)C)ccc(c4)C)CCC2)c(onc1C)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C21H23N3O2/c1-12-7-8-18-16(10-12)17(11-13(2)22-18)21(25)24-9-5-6-19(24)20-14(3)23-26-15(20)4/h7-8,10-11,19H,5-6,9H2,1-4H3
• InChIKey: MXICBXMVVDANNZ-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]-2,6-dimethylquinoline
• IUPAC传统名: 4-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-2,6-dimethylquinoline
• 别名: 4-{[2-(3,5-dimethyl-4-isoxazolyl)-1-pyrrolidinyl]carbonyl}-2,6-dimethylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.954203
• LogD (pH = 7.4): 2.9591358
• Log P: 2.959199
• 摩尔折射率: 101.4908 cm^3
• 极化性: 39.040436 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