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

• ChemBase编号: 832599
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(n2c(nc1C)cccc2)CN(C(=O)C1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1c(C)nc2n1cccc2)C
• InChI: InChI=1S/C21H23N3O3/c1-14-17(24-10-5-4-9-19(24)22-14)12-23(2)21(25)16-11-15-7-6-8-18(26-3)20(15)27-13-16/h4-10,16H,11-13H2,1-3H3
• InChIKey: PEHGSUZUPQPILJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0533707
• LogD (pH = 7.4): 1.7015855
• Log P: 1.72357
• 摩尔折射率: 103.5565 cm^3
• 极化性: 39.36728 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 2.43
• LOG S: -3.94
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4