6-chloro-2-methyl-4-[3-(pyridin-2-yl)azetidine-1-carbonyl]quinoline

• ChemBase编号: 863308
• 分子式: C19H16ClN3O
• 平均质量: 337.80284
• 单一同位素质量: 337.09818983
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)Cl)CC(C1)c1ncccc1
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)C)C(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C19H16ClN3O/c1-12-8-16(15-9-14(20)5-6-18(15)22-12)19(24)23-10-13(11-23)17-4-2-3-7-21-17/h2-9,13H,10-11H2,1H3
• InChIKey: XHQYWFSTACNXII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-methyl-4-[3-(pyridin-2-yl)azetidine-1-carbonyl]quinoline
• IUPAC传统名: 6-chloro-2-methyl-4-[3-(pyridin-2-yl)azetidine-1-carbonyl]quinoline
• 别名: 6-chloro-2-methyl-4-{[3-(2-pyridinyl)-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): 2.7369318
• LogD (pH = 7.4): 2.7699468
• Log P: 2.7703853
• 摩尔折射率: 92.9682 cm^3
• 极化性: 36.893204 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -1.79
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2