4-methyl-7-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)-2H-chromen-2-one

• ChemBase编号: 423289
• 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(C(Cc1nccc(c1)C)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(Cc1ccc2c(c1)oc(=O)cc2C)C)C
• InChI: InChI=1S/C21H24N2O2/c1-14-7-8-22-18(9-14)11-16(3)23(4)13-17-5-6-19-15(2)10-21(24)25-20(19)12-17/h5-10,12,16H,11,13H2,1-4H3
• InChIKey: WOYBXYRTSCNKTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)-2H-chromen-2-one
• IUPAC传统名: 4-methyl-7-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)chromen-2-one
• 别名: 4-methyl-7-({methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amino}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): 0.5614732
• LogD (pH = 7.4): 2.2078538
• Log P: 3.7794328
• 摩尔折射率: 100.4662 cm^3
• 极化性: 38.663513 Å^3
• 极化表面积: 42.43 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: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -2.04
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5