3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase编号: 730669
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C19H22N2O4/c22-13-19(25)9-4-11-21(12-10-19)18(24)15-7-8-16(20-17(15)23)14-5-2-1-3-6-14/h1-3,5-8,22,25H,4,9-13H2,(H,20,23)
• InChIKey: WZCSXEKDFOBDND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]-6-phenyl-1H-pyridin-2-one
• 别名: 3-{[4-hydroxy-4-(hydroxymethyl)-1-azepanyl]carbonyl}-6-phenyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.109081
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.388502
• LogD (pH = 7.4): -0.38924304
• Log P: -0.388492
• 摩尔折射率: 95.9691 cm^3
• 极化性: 36.068584 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.23
• LOG S: -2.81
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 3