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

• ChemBase编号: 333827
• 分子式: C24H30FN3O3
• 平均质量: 427.5117032
• 单一同位素质量: 427.22712006
• SMILES: N1(C(=O)CN(C(=O)CCc2ncccc2)CC(C1)OCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)CCc1ccccn1)C
• InChI: InChI=1S/C24H30FN3O3/c1-18(2)13-27-14-21(31-17-19-7-3-4-9-22(19)25)15-28(16-24(27)30)23(29)11-10-20-8-5-6-12-26-20/h3-9,12,18,21H,10-11,13-17H2,1-2H3
• InChIKey: FXFIZXMAEYWVSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.446163
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3771942
• LogD (pH = 7.4): 2.4227383
• Log P: 2.4233534
• 摩尔折射率: 116.0196 cm^3
• 极化性: 45.011642 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -3.89
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7