4-hydroxy-2-({3-[(2-methylphenyl)methoxy]azetidin-1-yl}methyl)quinoline-6-carboxamide

• ChemBase编号: 359605
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c12c(nc(cc2O)CN2CC(C2)OCc2c(C)cccc2)ccc(c1)C(=O)N
• Canonical SMILES: Cc1ccccc1COC1CN(C1)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C22H23N3O3/c1-14-4-2-3-5-16(14)13-28-18-11-25(12-18)10-17-9-21(26)19-8-15(22(23)27)6-7-20(19)24-17/h2-9,18H,10-13H2,1H3,(H2,23,27)(H,24,26)
• InChIKey: FWKDFIMQHODOJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-({3-[(2-methylphenyl)methoxy]azetidin-1-yl}methyl)quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-({3-[(2-methylphenyl)methoxy]azetidin-1-yl}methyl)quinoline-6-carboxamide
• 别名: 4-hydroxy-2-({3-[(2-methylbenzyl)oxy]azetidin-1-yl}methyl)quinoline-6-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.24

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.592558
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6413503
• LogD (pH = 7.4): 2.7749534
• Log P: 2.7800052
• 摩尔折射率: 107.4576 cm^3
• 极化性: 42.43249 Å^3
• 极化表面积: 88.68 Å^2