2,6-dimethyl-4-(3-phenoxyazetidine-1-carbonyl)quinoline

• ChemBase编号: 636061
• 分子式: C21H20N2O2
• 平均质量: 332.3957
• 单一同位素质量: 332.15247789
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)C)CC(C1)Oc1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CC(C1)Oc1ccccc1
• InChI: InChI=1S/C21H20N2O2/c1-14-8-9-20-18(10-14)19(11-15(2)22-20)21(24)23-12-17(13-23)25-16-6-4-3-5-7-16/h3-11,17H,12-13H2,1-2H3
• InChIKey: UFENZVVILXCGNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-(3-phenoxyazetidine-1-carbonyl)quinoline
• IUPAC传统名: 2,6-dimethyl-4-(3-phenoxyazetidine-1-carbonyl)quinoline
• 别名: 2,6-dimethyl-4-[(3-phenoxy-1-azetidinyl)carbonyl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6009426
• LogD (pH = 7.4): 3.6059124
• Log P: 3.605976
• 摩尔折射率: 96.7372 cm^3
• 极化性: 38.39726 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.96
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3