3-({[(3-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)-6-methyl-4H-chromen-4-one

• ChemBase编号: 416491
• 分子式: C22H23NO3
• 平均质量: 349.42292
• 单一同位素质量: 349.1677936
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN(Cc1cc(OC)ccc1)CC=C
• Canonical SMILES: C=CCN(Cc1coc2c(c1=O)cc(cc2)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H23NO3/c1-4-10-23(13-17-6-5-7-19(12-17)25-3)14-18-15-26-21-9-8-16(2)11-20(21)22(18)24/h4-9,11-12,15H,1,10,13-14H2,2-3H3
• InChIKey: FCLVBULNRPNNJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(3-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)-6-methyl-4H-chromen-4-one
• IUPAC传统名: 3-({[(3-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)-6-methylchromen-4-one
• 别名: 3-{[allyl(3-methoxybenzyl)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): 3.136371
• LogD (pH = 7.4): 4.2349772
• Log P: 4.3044796
• 摩尔折射率: 104.4264 cm^3
• 极化性: 39.98871 Å^3
• 极化表面积: 38.77 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: 4
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.31
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 7