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

• ChemBase编号: 852947
• 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(Cc2ncccc2)CCC1
• Canonical SMILES: COc1ccc(c(c1CN1CCCN(CC1)Cc1ccccn1)F)F
• InChI: InChI=1S/C19H23F2N3O/c1-25-18-7-6-17(20)19(21)16(18)14-24-10-4-9-23(11-12-24)13-15-5-2-3-8-22-15/h2-3,5-8H,4,9-14H2,1H3
• InChIKey: AMVBMSMMHOOUEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.53199613
• LogD (pH = 7.4): 2.1782475
• Log P: 2.537727
• 摩尔折射率: 94.3457 cm^3
• 极化性: 36.0711 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