{imidazo[1,2-a]pyridin-3-ylmethyl}[(6-methoxy-2H-chromen-3-yl)methyl]methylamine

• ChemBase编号: 479575
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n12c(cnc1cccc2)CN(CC1=Cc2c(OC1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C20H21N3O2/c1-22(13-17-11-21-20-5-3-4-8-23(17)20)12-15-9-16-10-18(24-2)6-7-19(16)25-14-15/h3-11H,12-14H2,1-2H3
• InChIKey: FOGVYRLVCMIYLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {imidazo[1,2-a]pyridin-3-ylmethyl}[(6-methoxy-2H-chromen-3-yl)methyl]methylamine
• IUPAC传统名: {imidazo[1,2-a]pyridin-3-ylmethyl}[(6-methoxy-2H-chromen-3-yl)methyl]methylamine
• 别名: (imidazo[1,2-a]pyridin-3-ylmethyl)[(6-methoxy-2H-chromen-3-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.063760206
• LogD (pH = 7.4): 1.6885651
• Log P: 2.1211607
• 摩尔折射率: 100.0096 cm^3
• 极化性: 37.753895 Å^3
• 极化表面积: 39.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.7
• 极化表面积: 39.0 Å^2
• 可自由旋转的化学键: 5