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

• ChemBase编号: 861694
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: N1(C(=O)CN(CC(C1)OCc1ncccc1)Cc1ccc(cc1)O)CC1CCOCC1
• Canonical SMILES: Oc1ccc(cc1)CN1CC(OCc2ccccn2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C24H31N3O4/c28-22-6-4-19(5-7-22)13-26-15-23(31-18-21-3-1-2-10-25-21)16-27(24(29)17-26)14-20-8-11-30-12-9-20/h1-7,10,20,23,28H,8-9,11-18H2
• InChIKey: YFXOBBKDFFTHOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.489779
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5090492
• LogD (pH = 7.4): 1.5223136
• Log P: 1.5807961
• 摩尔折射率: 118.2535 cm^3
• 极化性: 46.227158 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.32
• LOG S: -1.97
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 7