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

• ChemBase编号: 604549
• 分子式: C25H24N2O3
• 平均质量: 400.46966
• 单一同位素质量: 400.17869264
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(Cc1coc2c(c1=O)cc(cc2)C)Cc1cccnc1
• InChI: InChI=1S/C25H24N2O3/c1-18-9-10-24-22(12-18)25(28)21(17-30-24)16-27(14-19-6-5-11-26-13-19)15-20-7-3-4-8-23(20)29-2/h3-13,17H,14-16H2,1-2H3
• InChIKey: DMCRBFYHXUFTRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5352378
• LogD (pH = 7.4): 4.0665445
• Log P: 4.0800304
• 摩尔折射率: 117.7194 cm^3
• 极化性: 45.236053 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.57
• LOG S: -2.86
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7