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

• ChemBase编号: 410628
• 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)OCc1cc(F)ccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2cccc(c2)F)CN(CC1=O)C(=O)CCc1cnccn1)C
• InChI: InChI=1S/C23H29FN4O3/c1-17(2)12-27-13-21(31-16-18-4-3-5-19(24)10-18)14-28(15-23(27)30)22(29)7-6-20-11-25-8-9-26-20/h3-5,8-11,17,21H,6-7,12-16H2,1-2H3
• InChIKey: RDFYPSVVXHKVJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.446163
• 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: 44.14185 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.33
• LOG S: -2.62
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7