3-methoxy-1-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 757026
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C17H22N4O4/c1-24-15-5-2-7-20(17(15)23)13-16(22)19-8-4-10-25-14(11-19)12-21-9-3-6-18-21/h2-3,5-7,9,14H,4,8,10-13H2,1H3
• InChIKey: CRLLORFVYDOYQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-{2-oxo-2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}pyridin-2-one
• 别名: 3-methoxy-1-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}pyridin-2(1H)-one

理论计算性质

JChem

• LogD (pH = 7.4): -0.6442605
• Log P: -0.64425886
• 摩尔折射率: 103.9633 cm^3
• 极化性: 34.8477 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.264616
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6443878

Provided by Chembridge

• Log P: -0.13
• LOG S: -2.92
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0