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

• ChemBase编号: 546316
• 分子式: C23H29FN4O3
• 平均质量: 428.4997632
• 单一同位素质量: 428.22236903
• SMILES: N1(C(=O)CN(C(=O)CCc2nccnc2)CC(C1)OCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)CCc1cnccn1)C
• InChI: InChI=1S/C23H29FN4O3/c1-17(2)12-27-13-20(31-16-18-5-3-4-6-21(18)24)14-28(15-23(27)30)22(29)8-7-19-11-25-9-10-26-19/h3-6,9-11,17,20H,7-8,12-16H2,1-2H3
• InChIKey: CSRDZZZWPIMGGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2056766
• LogD (pH = 7.4): 1.205681
• Log P: 1.2056811
• 摩尔折射率: 113.8627 cm^3
• 极化性: 44.141678 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 19.446163

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.33
• LOG S: -2.96
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7