4-methyl-7-{[(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}-2H-chromen-2-one

• ChemBase编号: 517421
• 分子式: C22H20N2O2S
• 平均质量: 376.4714
• 单一同位素质量: 376.12454889
• SMILES: c12oc(=O)cc(c1ccc(c2)CN(Cc1cscc1)Cc1cnccc1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)CN(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C22H20N2O2S/c1-16-9-22(25)26-21-10-17(4-5-20(16)21)12-24(14-19-6-8-27-15-19)13-18-3-2-7-23-11-18/h2-11,15H,12-14H2,1H3
• InChIKey: CVXKGDPSHDFGQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-{[(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}-2H-chromen-2-one
• IUPAC传统名: 4-methyl-7-{[(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}chromen-2-one
• 别名: 4-methyl-7-{[(pyridin-3-ylmethyl)(3-thienylmethyl)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): 2.1584332
• LogD (pH = 7.4): 3.7440581
• Log P: 4.0358667
• 摩尔折射率: 108.5474 cm^3
• 极化性: 41.519497 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: 3.33
• LOG S: -2.48
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6