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

• ChemBase编号: 474640
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: c1(c(nn(c1)C)C)CN1CC(=O)N(CC(C1)OCc1c(onc1C)C)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2c(C)noc2C)CN(CC1=O)Cc1cn(nc1C)C)C
• InChI: InChI=1S/C21H33N5O3/c1-14(2)7-26-11-19(28-13-20-16(4)23-29-17(20)5)10-25(12-21(26)27)9-18-8-24(6)22-15(18)3/h8,14,19H,7,9-13H2,1-6H3
• InChIKey: YXLSCWLMSVVSCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-isobutyl-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): 0.35330585
• LogD (pH = 7.4): 1.0735579
• Log P: 1.0977855
• 摩尔折射率: 124.0805 cm^3
• 极化性: 42.73786 Å^3
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.59
• LOG S: -1.33
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 6