4-{[(furan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}-6,7-dimethyl-2H-chromen-2-one

• ChemBase编号: 339586
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)C)C)CN(Cc1occc1)Cc1ncccc1
• Canonical SMILES: O=c1cc(CN(Cc2ccco2)Cc2ccccn2)c2c(o1)cc(c(c2)C)C
• InChI: InChI=1S/C23H22N2O3/c1-16-10-21-18(12-23(26)28-22(21)11-17(16)2)13-25(15-20-7-5-9-27-20)14-19-6-3-4-8-24-19/h3-12H,13-15H2,1-2H3
• InChIKey: XDDNSANKCGZHLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(furan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}-6,7-dimethyl-2H-chromen-2-one
• IUPAC传统名: 4-{[(furan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}-6,7-dimethylchromen-2-one
• 别名: 4-{[(2-furylmethyl)(pyridin-2-ylmethyl)amino]methyl}-6,7-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): 3.4291334
• LogD (pH = 7.4): 3.899585
• Log P: 3.9105647
• 摩尔折射率: 108.3515 cm^3
• 极化性: 41.425285 Å^3
• 极化表面积: 55.57 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: 5
• 质子供体: 0
• Log P: 3.31
• LOG S: -2.45
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 6