4-[(4-acetylpiperazin-1-yl)methyl]-6,8-dimethyl-2H-chromen-2-one

• ChemBase编号: 790004
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(c2c(oc(=O)c1)c(cc(c2)C)C)CN1CCN(C(=O)C)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CN1CCN(CC1)C(=O)C)cc(=O)o2
• InChI: InChI=1S/C18H22N2O3/c1-12-8-13(2)18-16(9-12)15(10-17(22)23-18)11-19-4-6-20(7-5-19)14(3)21/h8-10H,4-7,11H2,1-3H3
• InChIKey: XPZACFKCBICWSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-acetylpiperazin-1-yl)methyl]-6,8-dimethyl-2H-chromen-2-one
• IUPAC传统名: 4-[(4-acetylpiperazin-1-yl)methyl]-6,8-dimethylchromen-2-one
• 别名: 4-[(4-acetylpiperazin-1-yl)methyl]-6,8-dimethyl-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9223578
• LogD (pH = 7.4): 1.5908024
• Log P: 1.6115863
• 摩尔折射率: 89.7358 cm^3
• 极化性: 34.1246 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.98
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2