4,6-dimethyl-3-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 348650
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C17H22N4O3/c1-12-9-13(2)19-16(22)15(12)17(23)20-6-4-8-24-14(10-20)11-21-7-3-5-18-21/h3,5,7,9,14H,4,6,8,10-11H2,1-2H3,(H,19,22)
• InChIKey: NAFIQRQNJUGHRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.033936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17937514
• LogD (pH = 7.4): -0.17933524
• Log P: -0.17924422
• 摩尔折射率: 102.4388 cm^3
• 极化性: 34.121857 Å^3
• 极化表面积: 76.46 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: 1
• Log P: -0.31
• LOG S: -2.65
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 3