2-methoxy-3-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}quinoline

• ChemBase编号: 366079
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c(nc2c(c1)cccc2)OC)CN1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: COc1nc2ccccc2cc1CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H26N4O/c1-27-22-20(15-19-5-2-3-6-21(19)24-22)17-26-12-4-11-25(13-14-26)16-18-7-9-23-10-8-18/h2-3,5-10,15H,4,11-14,16-17H2,1H3
• InChIKey: KUHWUQVYKUXJJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}quinoline
• IUPAC传统名: 2-methoxy-3-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}quinoline
• 别名: 2-methoxy-3-{[4-(4-pyridinylmethyl)-1,4-diazepan-1-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.07622237
• LogD (pH = 7.4): 1.7071431
• Log P: 2.9229636
• 摩尔折射率: 108.6699 cm^3
• 极化性: 43.429348 Å^3
• 极化表面积: 41.49 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: 1.99
• LOG S: -1.23
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5