1-[(4-methoxyphenyl)methyl]-4-(5-methyl-1H-pyrazole-3-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 641673
• 分子式: C24H27N5O4
• 平均质量: 449.50228
• 单一同位素质量: 449.20630437
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cnccc2)Cc2ccc(cc2)OC)n[nH]c(c1)C
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C24H27N5O4/c1-17-10-22(27-26-17)24(31)29-14-21(33-16-19-4-3-9-25-11-19)13-28(23(30)15-29)12-18-5-7-20(32-2)8-6-18/h3-11,21H,12-16H2,1-2H3,(H,26,27)
• InChIKey: ZJFQYBRXZHCHDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.848674
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1339413
• LogD (pH = 7.4): 1.1931196
• Log P: 1.1940958
• 摩尔折射率: 123.3713 cm^3
• 极化性: 46.63777 Å^3
• 极化表面积: 100.65 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: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.5
• 极化表面积: 100.65 Å^2
• 可自由旋转的化学键: 6