3-ethoxy-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-4-(prop-2-en-1-yloxy)benzamide

• ChemBase编号: 782605
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n12c(nc(c1)CCNC(=O)c1cc(c(cc1)OCC=C)OCC)cccc2
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C21H23N3O3/c1-3-13-27-18-9-8-16(14-19(18)26-4-2)21(25)22-11-10-17-15-24-12-6-5-7-20(24)23-17/h3,5-9,12,14-15H,1,4,10-11,13H2,2H3,(H,22,25)
• InChIKey: RRGDYMAMXNRBBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-4-(prop-2-en-1-yloxy)benzamide
• IUPAC传统名: 3-ethoxy-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-4-(prop-2-en-1-yloxy)benzamide
• 别名: 4-(allyloxy)-3-ethoxy-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.694805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9211222
• LogD (pH = 7.4): 2.6230946
• Log P: 2.6495388
• 摩尔折射率: 105.539 cm^3
• 极化性: 39.711998 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.4
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 9