1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-4-[3-(pyridin-4-yl)propanoyl]-1,4-diazepan-2-one

• ChemBase编号: 647896
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: N1(C(=O)CN(C(=O)CCc2ccncc2)CC(C1)OCc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccn2)CN(CC1=O)C(=O)CCc1ccncc1)C
• InChI: InChI=1S/C23H30N4O3/c1-18(2)13-26-14-21(30-17-20-5-3-4-10-25-20)15-27(16-23(26)29)22(28)7-6-19-8-11-24-12-9-19/h3-5,8-12,18,21H,6-7,13-17H2,1-2H3
• InChIKey: HOJXNQKFHKCOGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-4-[3-(pyridin-4-yl)propanoyl]-1,4-diazepan-2-one
• IUPAC传统名: 1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-4-[3-(pyridin-4-yl)propanoyl]-1,4-diazepan-2-one
• 别名: 1-isobutyl-6-(2-pyridinylmethoxy)-4-[3-(4-pyridinyl)propanoyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.446163
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1458305
• LogD (pH = 7.4): 1.2686906
• Log P: 1.2705351
• 摩尔折射率: 113.5479 cm^3
• 极化性: 44.445633 Å^3
• 极化表面积: 75.63 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: 0
• Log P: 2.65
• LOG S: -2.66
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7