1-[(2,3-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 546572
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(c(OC)ccc1)OC)CN1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H27N3O2/c1-24-19-6-3-5-18(20(19)25-2)16-23-12-4-11-22(13-14-23)15-17-7-9-21-10-8-17/h3,5-10H,4,11-16H2,1-2H3
• InChIKey: NZAOGQITXWQYTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-(2,3-dimethoxybenzyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9936243
• LogD (pH = 7.4): 0.7750624
• Log P: 2.01318
• 摩尔折射率: 100.8983 cm^3
• 极化性: 39.277885 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -0.58
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6