2-(3-chlorophenyl)-7-fluoro-3-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}quinoline

• ChemBase编号: 486891
• 分子式: C24H21ClFN3O
• 平均质量: 421.8944432
• 单一同位素质量: 421.13571821
• SMILES: c1(onc(c1)C)C1N(Cc2c(nc3c(c2)ccc(c3)F)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN1CCCC1c1onc(c1)C)c1cccc(c1)Cl
• InChI: InChI=1S/C24H21ClFN3O/c1-15-10-23(30-28-15)22-6-3-9-29(22)14-18-11-16-7-8-20(26)13-21(16)27-24(18)17-4-2-5-19(25)12-17/h2,4-5,7-8,10-13,22H,3,6,9,14H2,1H3
• InChIKey: CENKQUFNPDLTCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-7-fluoro-3-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}quinoline
• IUPAC传统名: 2-(3-chlorophenyl)-7-fluoro-3-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}quinoline
• 别名: 2-(3-chlorophenyl)-7-fluoro-3-{[2-(3-methyl-5-isoxazolyl)-1-pyrrolidinyl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5504293
• LogD (pH = 7.4): 4.294369
• Log P: 5.458074
• 摩尔折射率: 116.0422 cm^3
• 极化性: 46.74378 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.37
• LOG S: -5.0
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4