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

• ChemBase编号: 552337
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: N1(C(=O)c2ncccc2)CC(=O)N(CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: O=C(c1ccccn1)N1CC(OCc2cccnc2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C23H28N4O4/c28-22-16-27(23(29)21-5-1-2-9-25-21)15-20(31-17-19-4-3-8-24-12-19)14-26(22)13-18-6-10-30-11-7-18/h1-5,8-9,12,18,20H,6-7,10-11,13-17H2
• InChIKey: MIHRNJKAVCOHLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.431093
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.26750076
• LogD (pH = 7.4): 0.32683757
• Log P: 0.32766312
• 摩尔折射率: 114.595 cm^3
• 极化性: 44.226463 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: -1.98
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6