N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 622729
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: Cc1nc2n(c1)cc(cc2)C(=O)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C19H19N3O2/c1-13-11-22-12-16(5-7-18(22)21-13)19(23)20-10-14-4-6-17-15(9-14)3-2-8-24-17/h4-7,9,11-12H,2-3,8,10H2,1H3,(H,20,23)
• InChIKey: XHYKRBJCYJAYQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.276412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3606404
• LogD (pH = 7.4): 1.9954996
• Log P: 2.016495
• 摩尔折射率: 93.4894 cm^3
• 极化性: 34.71257 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 3.22
• LOG S: -4.29
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3