2,8-dimethyl-4-(2-phenylazetidine-1-carbonyl)quinoline

• ChemBase编号: 828564
• 分子式: C21H20N2O
• 平均质量: 316.3963
• 单一同位素质量: 316.15756327
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(ccc3)C)C(CC1)c1ccccc1
• Canonical SMILES: Cc1cc(C(=O)N2CCC2c2ccccc2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H20N2O/c1-14-7-6-10-17-18(13-15(2)22-20(14)17)21(24)23-12-11-19(23)16-8-4-3-5-9-16/h3-10,13,19H,11-12H2,1-2H3
• InChIKey: XXXAVXORJAKVKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-4-(2-phenylazetidine-1-carbonyl)quinoline
• IUPAC传统名: 2,8-dimethyl-4-(2-phenylazetidine-1-carbonyl)quinoline
• 别名: 2,8-dimethyl-4-[(2-phenyl-1-azetidinyl)carbonyl]quinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7426238
• LogD (pH = 7.4): 3.7463121
• Log P: 3.7463593
• 摩尔折射率: 95.663 cm^3
• 极化性: 37.75445 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.06
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2