N-{imidazo[1,2-a]pyridin-2-ylmethyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 344814
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: n1c2n(cc1CNC(=O)C1Cc3c(OC1)c(OC)ccc3)cccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C19H19N3O3/c1-24-16-6-4-5-13-9-14(12-25-18(13)16)19(23)20-10-15-11-22-8-3-2-7-17(22)21-15/h2-8,11,14H,9-10,12H2,1H3,(H,20,23)
• InChIKey: DWBHHUWBCBUQBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.755536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99412364
• LogD (pH = 7.4): 1.5158916
• Log P: 1.5299945
• 摩尔折射率: 93.6686 cm^3
• 极化性: 35.76394 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.1
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4