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

• ChemBase编号: 582167
• 分子式: C17H17NO2S
• 平均质量: 299.38738
• 单一同位素质量: 299.09799979
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN(Cc1c(ccs1)C)C
• Canonical SMILES: CN(Cc1coc2c(c1=O)cccc2)Cc1sccc1C
• InChI: InChI=1S/C17H17NO2S/c1-12-7-8-21-16(12)10-18(2)9-13-11-20-15-6-4-3-5-14(15)17(13)19/h3-8,11H,9-10H2,1-2H3
• InChIKey: CJJHNLSSLMLZAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)-4H-chromen-4-one
• IUPAC传统名: 3-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)chromen-4-one
• 别名: 3-({methyl[(3-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): 1.796562
• LogD (pH = 7.4): 3.3668065
• Log P: 3.6437824
• 摩尔折射率: 85.6904 cm^3
• 极化性: 32.65902 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.0
• 极化表面积: 33.45 Å^2
• 可自由旋转的化学键: 4