8-methoxy-2-{[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]methyl}quinoline

• ChemBase编号: 520217
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(N1CCN(Cc2nc3c(OC)cccc3cc2)CCC1)C1OCCC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C21H27N3O3/c1-26-18-6-2-5-16-8-9-17(22-20(16)18)15-23-10-4-11-24(13-12-23)21(25)19-7-3-14-27-19/h2,5-6,8-9,19H,3-4,7,10-15H2,1H3
• InChIKey: PJDCJPBPLGHGIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-{[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]methyl}quinoline
• IUPAC传统名: 8-methoxy-2-{[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]methyl}quinoline
• 别名: 8-methoxy-2-{[4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepan-1-yl]methyl}quinoline

理论计算性质

JChem

• Acid pKa: 19.941074
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.43253952
• LogD (pH = 7.4): 1.5083832
• Log P: 1.5737038
• 摩尔折射率: 103.3894 cm^3
• 极化性: 41.689518 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.57
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4