1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 790604
• 分子式: C19H23F2N3O
• 平均质量: 347.4022264
• 单一同位素质量: 347.18091881
• SMILES: c1(c(c(ccc1OC)F)F)CN1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: COc1ccc(c(c1CN1CCCN(CC1)Cc1cccnc1)F)F
• InChI: InChI=1S/C19H23F2N3O/c1-25-18-6-5-17(20)19(21)16(18)14-24-9-3-8-23(10-11-24)13-15-4-2-7-22-12-15/h2,4-7,12H,3,8-11,13-14H2,1H3
• InChIKey: QJIQJQVSYHTPFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-(2,3-difluoro-6-methoxybenzyl)-4-(3-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1623084
• LogD (pH = 7.4): 1.6158303
• Log P: 2.4562552
• 摩尔折射率: 94.8679 cm^3
• 极化性: 36.07028 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -0.89
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5