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

• ChemBase编号: 497794
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(CC(=O)N2CC(Cn3nccc3)OCCC2)C(=O)COc2c1cccc2
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)CN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C19H22N4O4/c24-18(13-23-16-5-1-2-6-17(16)27-14-19(23)25)21-8-4-10-26-15(11-21)12-22-9-3-7-20-22/h1-3,5-7,9,15H,4,8,10-14H2
• InChIKey: GGHQLCOJAIBCOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.251131
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13224883
• LogD (pH = 7.4): -0.1321215
• Log P: -0.13211988
• 摩尔折射率: 108.2437 cm^3
• 极化性: 37.51786 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.97
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4