4-[3-(4-methoxyphenyl)propanoyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 516791
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: N1(C(=O)CN(C(=O)CCc2ccc(cc2)OC)CC(C1)OCc1ccncc1)Cc1cn(nc1)C
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)Cc1cnn(c1)C
• InChI: InChI=1S/C26H31N5O4/c1-29-14-22(13-28-29)15-30-16-24(35-19-21-9-11-27-12-10-21)17-31(18-26(30)33)25(32)8-5-20-3-6-23(34-2)7-4-20/h3-4,6-7,9-14,24H,5,8,15-19H2,1-2H3
• InChIKey: YFDWRYUKEJRJOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.400301
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0525864
• LogD (pH = 7.4): 1.1555623
• Log P: 1.1570944
• 摩尔折射率: 142.462 cm^3
• 极化性: 50.510136 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.11
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 8