1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-4-(pyridine-3-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 638332
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: N1(C(=O)c2cnccc2)CC(=O)N(CC(C1)OCc1ccncc1)CC1CCOCC1
• Canonical SMILES: O=C(c1cccnc1)N1CC(OCc2ccncc2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C23H28N4O4/c28-22-16-27(23(29)20-2-1-7-25-12-20)15-21(31-17-19-3-8-24-9-4-19)14-26(22)13-18-5-10-30-11-6-18/h1-4,7-9,12,18,21H,5-6,10-11,13-17H2
• InChIKey: FFKQPBFVWSTNJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-4-(pyridine-3-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-4-(pyridine-3-carbonyl)-1,4-diazepan-2-one
• 别名: 4-(3-pyridinylcarbonyl)-6-(4-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.433138
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.16750684
• LogD (pH = 7.4): -0.0597802
• Log P: -0.058187205
• 摩尔折射率: 114.967 cm^3
• 极化性: 44.221268 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.13
• LOG S: -0.85
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6