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

• ChemBase编号: 492324
• 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)CCc2ccncc2)CC(C1)OCc1cc(F)ccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2cccc(c2)F)CN(CC1=O)C(=O)CCc1ccncc1)C
• InChI: InChI=1S/C24H30FN3O3/c1-18(2)13-27-14-22(31-17-20-4-3-5-21(25)12-20)15-28(16-24(27)30)23(29)7-6-19-8-10-26-11-9-19/h3-5,8-12,18,22H,6-7,13-17H2,1-2H3
• InChIKey: QERPANPRCUKTBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-[3-(pyridin-4-yl)propanoyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-[3-(pyridin-4-yl)propanoyl]-1,4-diazepan-2-one
• 别名: 6-[(3-fluorobenzyl)oxy]-1-isobutyl-4-[3-(4-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): 2.4328718
• LogD (pH = 7.4): 2.5476966
• Log P: 2.5494375
• 摩尔折射率: 116.4434 cm^3
• 极化性: 45.011196 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: -3.18
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7