4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 551248
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(C(=O)N2CC(Cn3nccc3)OCCC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C19H20N4O3/c24-18-11-16(15-5-1-2-6-17(15)21-18)19(25)22-8-4-10-26-14(12-22)13-23-9-3-7-20-23/h1-3,5-7,9,11,14H,4,8,10,12-13H2,(H,21,24)
• InChIKey: ZAQHDHVVDQLXQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-quinolin-2-one
• 别名: 4-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.37685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8593165
• LogD (pH = 7.4): 0.85944426
• Log P: 0.85944635
• 摩尔折射率: 109.4965 cm^3
• 极化性: 36.630108 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: 0.35
• LOG S: -3.38
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 3