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

• ChemBase编号: 346472
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: N1(C(=O)Cc2cnccc2)CC(=O)N(CC(C1)OCc1ccncc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccncc2)CN(CC1=O)C(=O)Cc1cccnc1
• InChI: InChI=1S/C26H28N4O4/c1-33-23-6-4-20(5-7-23)15-29-16-24(34-19-21-8-11-27-12-9-21)17-30(18-26(29)32)25(31)13-22-3-2-10-28-14-22/h2-12,14,24H,13,15-19H2,1H3
• InChIKey: ODETWVNAHPHPHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.400928
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8815319
• LogD (pH = 7.4): 1.0643153
• Log P: 1.0669932
• 摩尔折射率: 126.8007 cm^3
• 极化性: 49.188 Å^3
• 极化表面积: 84.86 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: 6
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.36
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7