6-(benzyloxy)-1-cyclohexyl-4-(5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 517283
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ccccc2)C2CCCCC2)n[nH]c(c1)C
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccc1)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C23H30N4O3/c1-17-12-21(25-24-17)23(29)26-13-20(30-16-18-8-4-2-5-9-18)14-27(22(28)15-26)19-10-6-3-7-11-19/h2,4-5,8-9,12,19-20H,3,6-7,10-11,13-16H2,1H3,(H,24,25)
• InChIKey: XKTZODXDEDUACR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-1-cyclohexyl-4-(5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-1-cyclohexyl-4-(5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-1-cyclohexyl-4-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 10.848673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.64423
• LogD (pH = 7.4): 2.6440861
• Log P: 2.644237
• 摩尔折射率: 115.4666 cm^3
• 极化性: 43.88734 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.28
• LOG S: -4.44
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5