N-[4-({4-[(4-methoxyphenyl)methyl]-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 554274
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: N1(C(=O)CN(CC(C1)OCc1cnccc1)Cc1ccc(NC(=O)C)cc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C28H32N4O4/c1-21(33)30-25-9-5-22(6-10-25)15-31-17-27(36-20-24-4-3-13-29-14-24)18-32(28(34)19-31)16-23-7-11-26(35-2)12-8-23/h3-14,27H,15-20H2,1-2H3,(H,30,33)
• InChIKey: YWGCEUYAUIOSAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({4-[(4-methoxyphenyl)methyl]-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({4-[(4-methoxyphenyl)methyl]-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl}methyl)phenyl]acetamide
• 别名: N-(4-{[4-(4-methoxybenzyl)-3-oxo-6-(3-pyridinylmethoxy)-1,4-diazepan-1-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355076
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.90551215
• LogD (pH = 7.4): 2.102487
• Log P: 2.1856148
• 摩尔折射率: 139.4401 cm^3
• 极化性: 53.434772 Å^3
• 极化表面积: 84.0 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: 1
• Log P: 3.33
• LOG S: -2.82
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 8