3-{imidazo[1,2-a]pyridin-2-yl}-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide

• ChemBase编号: 865833
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n12c(nc(c1)CCC(=O)NCC1Cc3c(OC1)c(OC)ccc3)cccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C21H23N3O3/c1-26-18-6-4-5-16-11-15(14-27-21(16)18)12-22-20(25)9-8-17-13-24-10-3-2-7-19(24)23-17/h2-7,10,13,15H,8-9,11-12,14H2,1H3,(H,22,25)
• InChIKey: BEABWARIOUALBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• 别名: 3-imidazo[1,2-a]pyridin-2-yl-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.387143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0239254
• LogD (pH = 7.4): 1.7359322
• Log P: 1.7633042
• 摩尔折射率: 103.0753 cm^3
• 极化性: 39.44436 Å^3
• 极化表面积: 64.86 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: 1
• Log P: 2.37
• LOG S: -3.89
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6