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

• ChemBase编号: 626120
• 分子式: C28H31N3O5
• 平均质量: 489.56284
• 单一同位素质量: 489.22637111
• SMILES: N1(C(=O)CN(C(=O)CCOc2ccccc2)CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C28H31N3O5/c1-34-24-11-9-22(10-12-24)17-30-18-26(36-21-23-6-5-14-29-16-23)19-31(20-28(30)33)27(32)13-15-35-25-7-3-2-4-8-25/h2-12,14,16,26H,13,15,17-21H2,1H3
• InChIKey: UTLBGIQKHXWOIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 134.8972 cm^3
• 极化性: 52.60704 Å^3
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 19.401306
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1440945
• LogD (pH = 7.4): 2.2034168
• Log P: 2.204242

Provided by Chembridge

• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 0
• Log P: 4.48
• LOG S: -2.56