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

• ChemBase编号: 359220
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: N1(C(=O)CN(CC(C1)OCc1cnccc1)Cc1cc(O)ccc1)Cc1cn(nc1)C
• Canonical SMILES: Oc1cccc(c1)CN1CC(OCc2cccnc2)CN(C(=O)C1)Cc1cnn(c1)C
• InChI: InChI=1S/C23H27N5O3/c1-26-11-20(10-25-26)13-28-15-22(31-17-19-5-3-7-24-9-19)14-27(16-23(28)30)12-18-4-2-6-21(29)8-18/h2-11,22,29H,12-17H2,1H3
• InChIKey: GMTZHNNKTGAMAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.416505
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.36545268
• LogD (pH = 7.4): 1.19478
• Log P: 1.2298706
• 摩尔折射率: 128.9982 cm^3
• 极化性: 45.21679 Å^3
• 极化表面积: 83.72 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: 7
• 质子供体: 1
• Log P: 1.84
• LOG S: -1.8
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 7