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

• ChemBase编号: 355077
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H21N5O3/c25-18(14-24-19(26)17-6-2-1-5-15(17)11-21-24)22-8-4-10-27-16(12-22)13-23-9-3-7-20-23/h1-3,5-7,9,11,16H,4,8,10,12-14H2
• InChIKey: XLSWTLWGQZTQJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.588757
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46263617
• LogD (pH = 7.4): 0.4627635
• Log P: 0.4627651
• 摩尔折射率: 111.3769 cm^3
• 极化性: 37.341816 Å^3
• 极化表面积: 80.03 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: 0.5
• LOG S: -2.31
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 4