6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-2-one

• ChemBase编号: 517909
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(=O)N(CC(C1)OCc1c(onc1C)C)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2c(C)noc2C)CN(CC1=O)Cc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C25H33N5O3/c1-17(2)11-30-14-22(32-16-23-18(3)28-33-19(23)4)13-29(15-24(30)31)12-21-10-26-27-25(21)20-8-6-5-7-9-20/h5-10,17,22H,11-16H2,1-4H3,(H,26,27)
• InChIKey: KFWTYRXJHGVSKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-1-isobutyl-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.475295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7238734
• LogD (pH = 7.4): 2.8088567
• Log P: 2.875815
• 摩尔折射率: 129.0372 cm^3
• 极化性: 50.13174 Å^3
• 极化表面积: 87.49 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: 6
• 质子供体: 1
• Log P: 4.16
• LOG S: -2.94
• 极化表面积: 87.49 Å^2
• 可自由旋转的化学键: 7