3-({[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)-4H-chromen-4-one

• ChemBase编号: 487201
• 分子式: C22H20N2O2S
• 平均质量: 376.4714
• 单一同位素质量: 376.12454889
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: Cc1ccc(s1)CN(Cc1coc2c(c1=O)cccc2)Cc1ccncc1
• InChI: InChI=1S/C22H20N2O2S/c1-16-6-7-19(27-16)14-24(12-17-8-10-23-11-9-17)13-18-15-26-21-5-3-2-4-20(21)22(18)25/h2-11,15H,12-14H2,1H3
• InChIKey: WBNAWEZECSSUEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)-4H-chromen-4-one
• IUPAC传统名: 3-({[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)chromen-4-one
• 别名: 3-{[[(5-methyl-2-thienyl)methyl](pyridin-4-ylmethyl)amino]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): 3.002917
• LogD (pH = 7.4): 4.193826
• Log P: 4.2830224
• 摩尔折射率: 108.1612 cm^3
• 极化性: 41.35658 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: 3.3
• LOG S: -2.46
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6