8-chloro-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-ylmethyl)quinolin-4-ol

• ChemBase编号: 352288
• 分子式: C18H16ClN3O
• 平均质量: 325.79214
• 单一同位素质量: 325.09818983
• SMILES: c12nc(cc(c1cccc2Cl)O)CN1Cc2c(CC1)nccc2
• Canonical SMILES: Clc1cccc2c1nc(CN1CCc3c(C1)cccn3)cc2O
• InChI: InChI=1S/C18H16ClN3O/c19-15-5-1-4-14-17(23)9-13(21-18(14)15)11-22-8-6-16-12(10-22)3-2-7-20-16/h1-5,7,9H,6,8,10-11H2,(H,21,23)
• InChIKey: ATRSBIYPWGMQMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-ylmethyl)quinolin-4-ol
• IUPAC传统名: 8-chloro-2-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)quinolin-4-ol
• 别名: 8-chloro-2-(7,8-dihydro-1,6-naphthyridin-6(5H)-ylmethyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.900808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.726864
• LogD (pH = 7.4): 3.0235631
• Log P: 3.030761
• 摩尔折射率: 89.973 cm^3
• 极化性: 36.214607 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -1.47
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2