6-ethyl-4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-2H-chromen-2-one

• ChemBase编号: 425647
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)CC)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: CCc1ccc2c(c1)c(CN1CCN(CC1)Cc1ncccc1C)cc(=O)o2
• InChI: InChI=1S/C23H27N3O2/c1-3-18-6-7-22-20(13-18)19(14-23(27)28-22)15-25-9-11-26(12-10-25)16-21-17(2)5-4-8-24-21/h4-8,13-14H,3,9-12,15-16H2,1-2H3
• InChIKey: DMURHKNCRLAFIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6801566
• LogD (pH = 7.4): 3.1972735
• Log P: 3.4175332
• 摩尔折射率: 111.9991 cm^3
• 极化性: 43.144325 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -2.57
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5