3-({[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amino}methyl)-4H-chromen-4-one

• ChemBase编号: 518623
• 分子式: C19H19NO2S
• 平均质量: 325.42466
• 单一同位素质量: 325.11364985
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN(Cc1sc(cc1)C)CC=C
• Canonical SMILES: C=CCN(Cc1coc2c(c1=O)cccc2)Cc1ccc(s1)C
• InChI: InChI=1S/C19H19NO2S/c1-3-10-20(12-16-9-8-14(2)23-16)11-15-13-22-18-7-5-4-6-17(18)19(15)21/h3-9,13H,1,10-12H2,2H3
• InChIKey: NLQGJQOCECHVPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amino}methyl)-4H-chromen-4-one
• IUPAC传统名: 3-({[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amino}methyl)chromen-4-one
• 别名: 3-({allyl[(5-methyl-2-thienyl)methyl]amino}methyl)-4H-chromen-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.082696
• LogD (pH = 7.4): 4.385324
• Log P: 4.5074716
• 摩尔折射率: 94.8682 cm^3
• 极化性: 36.1068 Å^3
• 极化表面积: 29.54 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: 3
• 质子供体: 0
• Log P: 3.9
• LOG S: -3.9
• 极化表面积: 33.45 Å^2
• 可自由旋转的化学键: 6