8-methoxy-2-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}quinoline

• ChemBase编号: 757170
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c2c(OC)cccc2ccc1CN1CC(Cn2nccc2)OCCC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C20H24N4O2/c1-25-19-6-2-5-16-7-8-17(22-20(16)19)13-23-10-4-12-26-18(14-23)15-24-11-3-9-21-24/h2-3,5-9,11,18H,4,10,12-15H2,1H3
• InChIKey: BXCFSADBSQGPID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}quinoline
• IUPAC传统名: 8-methoxy-2-{[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}quinoline
• 别名: 8-methoxy-2-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3463202
• LogD (pH = 7.4): 1.88116
• Log P: 2.1269052
• 摩尔折射率: 111.0655 cm^3
• 极化性: 40.172974 Å^3
• 极化表面积: 52.41 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: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.63
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5