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

• ChemBase编号: 697235
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: N1(C(=O)CN(C(=O)CCc2cnccc2)CC(C1)OCc1ccncc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccncc2)CN(CC1=O)C(=O)CCc1cccnc1
• InChI: InChI=1S/C27H30N4O4/c1-34-24-7-4-22(5-8-24)16-30-17-25(35-20-23-10-13-28-14-11-23)18-31(19-27(30)33)26(32)9-6-21-3-2-12-29-15-21/h2-5,7-8,10-15,25H,6,9,16-20H2,1H3
• InChIKey: KMYXEJHRFHGBLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.401354
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3152226
• LogD (pH = 7.4): 1.5087087
• Log P: 1.5115619
• 摩尔折射率: 131.4017 cm^3
• 极化性: 51.02847 Å^3
• 极化表面积: 84.86 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: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -1.89
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8