N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 716663
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(n2c(nc1)cccc2)C(=O)N(Cc1c(OC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cnc2n1cccc2)Cc1ccccc1OC
• InChI: InChI=1S/C19H19N3O2/c1-3-11-21(14-15-8-4-5-9-17(15)24-2)19(23)16-13-20-18-10-6-7-12-22(16)18/h3-10,12-13H,1,11,14H2,2H3
• InChIKey: HJTNAUFNOMGZLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)imidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-allyl-N-(2-methoxybenzyl)imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.194784
• LogD (pH = 7.4): 2.2744567
• Log P: 2.2755947
• 摩尔折射率: 94.9242 cm^3
• 极化性: 35.357506 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.02
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6