6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-[2-(pyridin-3-yl)acetyl]-1,4-diazepan-2-one

• ChemBase编号: 393278
• 分子式: C23H28FN3O3
• 平均质量: 413.4851232
• 单一同位素质量: 413.21146999
• SMILES: N1(C(=O)Cc2cnccc2)CC(=O)N(CC(C1)OCc1cc(F)ccc1)CC(C)C
• Canonical SMILES: Fc1cccc(c1)COC1CN(CC(=O)N(C1)CC(C)C)C(=O)Cc1cccnc1
• InChI: InChI=1S/C23H28FN3O3/c1-17(2)12-26-13-21(30-16-19-5-3-7-20(24)9-19)14-27(15-23(26)29)22(28)10-18-6-4-8-25-11-18/h3-9,11,17,21H,10,12-16H2,1-2H3
• InChIKey: VTXWMRPRKCUWHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-[2-(pyridin-3-yl)acetyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-[2-(pyridin-3-yl)acetyl]-1,4-diazepan-2-one
• 别名: 6-[(3-fluorobenzyl)oxy]-1-isobutyl-4-(3-pyridinylacetyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.445738
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0238352
• LogD (pH = 7.4): 2.103722
• Log P: 2.104869
• 摩尔折射率: 111.8424 cm^3
• 极化性: 43.174053 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.73
• LOG S: -3.02
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6