N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 329757
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(n2c(nc1)cccc2)CN(C(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(=O)C1COc2c(C1)cccc2)Cc1cnc2n1cccc2
• InChI: InChI=1S/C19H19N3O2/c1-21(12-16-11-20-18-8-4-5-9-22(16)18)19(23)15-10-14-6-2-3-7-17(14)24-13-15/h2-9,11,15H,10,12-13H2,1H3
• InChIKey: OSMCNKWLXHPGLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylchromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1110831
• LogD (pH = 7.4): 1.7242709
• Log P: 1.749871
• 摩尔折射率: 92.5018 cm^3
• 极化性: 35.07907 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.37
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3