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

• ChemBase编号: 859107
• 分子式: C25H29N5O4
• 平均质量: 463.52886
• 单一同位素质量: 463.22195443
• SMILES: N1(C(=O)Cc2c(OC)cccc2)CC(=O)N(Cc2cn(nc2)C)CC(C1)OCc1ccncc1
• Canonical SMILES: COc1ccccc1CC(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)Cc1cnn(c1)C
• InChI: InChI=1S/C25H29N5O4/c1-28-13-20(12-27-28)14-29-15-22(34-18-19-7-9-26-10-8-19)16-30(17-25(29)32)24(31)11-21-5-3-4-6-23(21)33-2/h3-10,12-13,22H,11,14-18H2,1-2H3
• InChIKey: CKADRGQUZDFRKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methoxyphenyl)acetyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[2-(2-methoxyphenyl)acetyl]-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(2-methoxyphenyl)acetyl]-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: 19.399876
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.60801774
• LogD (pH = 7.4): 0.71099365
• Log P: 0.71252567
• 摩尔折射率: 137.861 cm^3
• 极化性: 48.671978 Å^3
• 极化表面积: 89.79 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: 7
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.77
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 7