6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase编号: 467223
• 分子式: C27H37N5O4
• 平均质量: 495.61378
• 单一同位素质量: 495.28455469
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(=O)N(CC(C1)OCc1c(onc1C)C)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2c(C)noc2C)CN(CC1=O)Cc1c(=O)n(n(c1C)C)c1ccccc1)C
• InChI: InChI=1S/C27H37N5O4/c1-18(2)12-31-14-23(35-17-25-19(3)28-36-21(25)5)13-30(16-26(31)33)15-24-20(4)29(6)32(27(24)34)22-10-8-7-9-11-22/h7-11,18,23H,12-17H2,1-6H3
• InChIKey: OSQRGXXSJHJKEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.59122545
• LogD (pH = 7.4): 1.6104368
• Log P: 1.6664103
• 摩尔折射率: 140.2603 cm^3
• 极化性: 52.966995 Å^3
• 极化表面积: 82.36 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: 0
• Log P: 2.27
• LOG S: -1.87
• 极化表面积: 85.74 Å^2
• 可自由旋转的化学键: 7