1-[(4-methoxyphenyl)methyl]-4-(4-phenylbutanoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 616899
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: N1(C(=O)CN(C(=O)CCCc2ccccc2)CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C29H33N3O4/c1-35-26-14-12-24(13-15-26)18-31-19-27(36-22-25-10-6-16-30-17-25)20-32(21-29(31)34)28(33)11-5-9-23-7-3-2-4-8-23/h2-4,6-8,10,12-17,27H,5,9,11,18-22H2,1H3
• InChIKey: MWMORNCFFNKJBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-4-(4-phenylbutanoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-4-(4-phenylbutanoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-(4-methoxybenzyl)-4-(4-phenylbutanoyl)-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.40136
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1136553
• LogD (pH = 7.4): 3.1729777
• Log P: 3.1738029
• 摩尔折射率: 138.1596 cm^3
• 极化性: 53.764805 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.49
• LOG S: -3.48
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 9