6-(benzyloxy)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase编号: 589161
• 分子式: C24H31N5O4
• 平均质量: 453.53404
• 单一同位素质量: 453.2376045
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ccccc2)CCCN2C(=O)CCC2)n[nH]c(c1)C
• Canonical SMILES: O=C1CN(CC(CN1CCCN1CCCC1=O)OCc1ccccc1)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C24H31N5O4/c1-18-13-21(26-25-18)24(32)29-15-20(33-17-19-7-3-2-4-8-19)14-28(23(31)16-29)12-6-11-27-10-5-9-22(27)30/h2-4,7-8,13,20H,5-6,9-12,14-17H2,1H3,(H,25,26)
• InChIKey: ZFACULUOXJLDEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.848674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37746087
• LogD (pH = 7.4): 0.3773172
• Log P: 0.37746802
• 摩尔折射率: 124.5034 cm^3
• 极化性: 46.971798 Å^3
• 极化表面积: 98.84 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: 1
• Log P: 2.38
• LOG S: -2.73
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 8