4-[(4-hydroxyphenyl)methyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 756204
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: N1(C(=O)CN(CC(C1)OCc1ccncc1)Cc1ccc(cc1)O)CCc1ccccc1
• Canonical SMILES: Oc1ccc(cc1)CN1CC(OCc2ccncc2)CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C26H29N3O3/c30-24-8-6-22(7-9-24)16-28-17-25(32-20-23-10-13-27-14-11-23)18-29(26(31)19-28)15-12-21-4-2-1-3-5-21/h1-11,13-14,25,30H,12,15-20H2
• InChIKey: SMFBLYUZBQGLIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-hydroxyphenyl)methyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[(4-hydroxyphenyl)methyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(4-hydroxybenzyl)-1-(2-phenylethyl)-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 9.490022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8025855
• LogD (pH = 7.4): 3.0095017
• Log P: 3.0906718
• 摩尔折射率: 124.8498 cm^3
• 极化性: 48.49029 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -2.95
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 8