1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 763376
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: COc1cc(F)c(cc1OC)CN1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C20H26FN3O2/c1-15-11-17(5-6-22-15)24-8-4-7-23(9-10-24)14-16-12-19(25-2)20(26-3)13-18(16)21/h5-6,11-13H,4,7-10,14H2,1-3H3
• InChIKey: RZWDZXXLIKXEFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-(2-fluoro-4,5-dimethoxybenzyl)-4-(2-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.92782664
• LogD (pH = 7.4): 0.8789325
• Log P: 2.4538991
• 摩尔折射率: 101.5921 cm^3
• 极化性: 38.46198 Å^3
• 极化表面积: 37.83 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: 2.97
• LOG S: -3.35
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5