7-{[(butan-2-yl)(pyridin-4-ylmethyl)amino]methyl}-4-methyl-2H-chromen-2-one

• ChemBase编号: 537251
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c12oc(=O)cc(c1ccc(c2)CN(Cc1ccncc1)C(CC)C)C
• Canonical SMILES: CCC(N(Cc1ccncc1)Cc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C21H24N2O2/c1-4-16(3)23(13-17-7-9-22-10-8-17)14-18-5-6-19-15(2)11-21(24)25-20(19)12-18/h5-12,16H,4,13-14H2,1-3H3
• InChIKey: ICVVNIFYTFDISA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(butan-2-yl)(pyridin-4-ylmethyl)amino]methyl}-4-methyl-2H-chromen-2-one
• IUPAC传统名: 4-methyl-7-{[(pyridin-4-ylmethyl)(sec-butyl)amino]methyl}chromen-2-one
• 别名: 7-{[sec-butyl(pyridin-4-ylmethyl)amino]methyl}-4-methyl-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): 0.7809187
• LogD (pH = 7.4): 2.4789574
• Log P: 3.826857
• 摩尔折射率: 100.5204 cm^3
• 极化性: 38.81827 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -2.23
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6