N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 688346
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(C(=O)N(C(c2cc3c(OCCO3)cc2)C)C)cn2c(ncc2)cc1
• Canonical SMILES: CN(C(=O)c1ccc2n(c1)ccn2)C(c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C19H19N3O3/c1-13(14-3-5-16-17(11-14)25-10-9-24-16)21(2)19(23)15-4-6-18-20-7-8-22(18)12-15/h3-8,11-13H,9-10H2,1-2H3
• InChIKey: XPGQDFSDJWRSEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0848656
• LogD (pH = 7.4): 1.687363
• Log P: 1.7117225
• 摩尔折射率: 94.797 cm^3
• 极化性: 35.551666 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.86
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3