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

• ChemBase编号: 758913
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)CN(CC(C1)OCc1ccncc1)Cc1ccc(cc1)O)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccncc2)CN(CC1=O)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C22H29N3O3/c1-17(2)11-25-14-21(28-16-19-7-9-23-10-8-19)13-24(15-22(25)27)12-18-3-5-20(26)6-4-18/h3-10,17,21,26H,11-16H2,1-2H3
• InChIKey: RPJOKTVVMITWNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.489911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0954783
• LogD (pH = 7.4): 2.250789
• Log P: 2.3218405
• 摩尔折射率: 109.2264 cm^3
• 极化性: 42.574276 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 3.68
• LOG S: -2.24
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6