4-(7-chloroquinolin-4-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenol

• ChemBase编号: 717991
• 分子式: C21H19ClN4O2
• 平均质量: 394.85416
• 单一同位素质量: 394.11965355
• SMILES: c1(nonc1C)CN(Cc1cc(c2c3c(cc(cc3)Cl)ncc2)ccc1O)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cc(ccc1O)c1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C21H19ClN4O2/c1-13-20(25-28-24-13)12-26(2)11-15-9-14(3-6-21(15)27)17-7-8-23-19-10-16(22)4-5-18(17)19/h3-10,27H,11-12H2,1-2H3
• InChIKey: XYPIQMDUXKJVCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-chloroquinolin-4-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenol
• IUPAC传统名: 4-(7-chloroquinolin-4-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenol
• 别名: 4-(7-chloro-4-quinolinyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.558149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9471943
• LogD (pH = 7.4): 3.330104
• Log P: 3.3684013
• 摩尔折射率: 109.4964 cm^3
• 极化性: 43.8743 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.12
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5