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

• ChemBase编号: 743341
• 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)ccc(c4)CC)CCC2)c(onc1C)C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C22H25N3O2/c1-5-16-8-9-19-17(12-16)18(11-13(2)23-19)22(26)25-10-6-7-20(25)21-14(3)24-27-15(21)4/h8-9,11-12,20H,5-7,10H2,1-4H3
• InChIKey: LRWGBEWQZNDBNA-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]-6-ethyl-2-methylquinoline
• IUPAC传统名: 4-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-6-ethyl-2-methylquinoline
• 别名: 4-{[2-(3,5-dimethyl-4-isoxazolyl)-1-pyrrolidinyl]carbonyl}-6-ethyl-2-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3989148
• LogD (pH = 7.4): 3.4037063
• Log P: 3.4037676
• 摩尔折射率: 106.0918 cm^3
• 极化性: 40.88293 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: 2.77
• LOG S: -4.22
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3