6-methyl-3-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}-4H-chromen-4-one

• ChemBase编号: 689544
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN(Cc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1coc2c(c1=O)cc(cc2)C)Cc1ccccn1)C
• InChI: InChI=1S/C21H24N2O2/c1-15(2)11-23(13-18-6-4-5-9-22-18)12-17-14-25-20-8-7-16(3)10-19(20)21(17)24/h4-10,14-15H,11-13H2,1-3H3
• InChIKey: FGPZCAWEYJXHEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}-4H-chromen-4-one
• IUPAC传统名: 6-methyl-3-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}chromen-4-one
• 别名: 3-{[isobutyl(pyridin-2-ylmethyl)amino]methyl}-6-methyl-4H-chromen-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6650352
• LogD (pH = 7.4): 3.7684782
• Log P: 3.8390036
• 摩尔折射率: 99.8656 cm^3
• 极化性: 38.6546 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: 3.44
• LOG S: -2.29
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6