3-{4-[(6-chloro-2H-chromen-3-yl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one

• ChemBase编号: 465386
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: c1(N2CCN(CC3=Cc4c(OC3)ccc(c4)Cl)CC2)c(=O)[nH]ccn1
• Canonical SMILES: Clc1ccc2c(c1)C=C(CO2)CN1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C18H19ClN4O2/c19-15-1-2-16-14(10-15)9-13(12-25-16)11-22-5-7-23(8-6-22)17-18(24)21-4-3-20-17/h1-4,9-10H,5-8,11-12H2,(H,21,24)
• InChIKey: WTIUKIWJLSIJTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(6-chloro-2H-chromen-3-yl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one
• IUPAC传统名: 3-{4-[(6-chloro-2H-chromen-3-yl)methyl]piperazin-1-yl}-1H-pyrazin-2-one
• 别名: 3-{4-[(6-chloro-2H-chromen-3-yl)methyl]piperazin-1-yl}pyrazin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.462611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09501951
• LogD (pH = 7.4): 1.3102498
• Log P: 1.4749178
• 摩尔折射率: 97.5782 cm^3
• 极化性: 36.984535 Å^3
• 极化表面积: 57.17 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: 1.86
• LOG S: -3.4
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3