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

• ChemBase编号: 845426
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c12n(c(cn1)CNC(=O)C1Cc3c(OC1)cc(cc3)OC)cccc2C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C20H21N3O3/c1-13-4-3-7-23-16(10-21-19(13)23)11-22-20(24)15-8-14-5-6-17(25-2)9-18(14)26-12-15/h3-7,9-10,15H,8,11-12H2,1-2H3,(H,22,24)
• InChIKey: IPPRDSCIYOJVMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 7-methoxy-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.022914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1192186
• LogD (pH = 7.4): 1.8378619
• Log P: 1.8819451
• 摩尔折射率: 99.1095 cm^3
• 极化性: 37.524494 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: 2.11
• LOG S: -3.56
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4