N-{imidazo[1,2-a]pyridin-3-ylmethyl}-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 409048
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: n12c(ncc1CNC(=O)CCc1nnc(o1)CCc1ccc(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)NCc1cnc2n1cccc2
• InChI: InChI=1S/C22H23N5O3/c1-29-18-8-5-16(6-9-18)7-11-21-25-26-22(30-21)12-10-20(28)24-15-17-14-23-19-4-2-3-13-27(17)19/h2-6,8-9,13-14H,7,10-12,15H2,1H3,(H,24,28)
• InChIKey: SRLOLJNHGROPOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.695147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35428205
• LogD (pH = 7.4): 0.9686807
• Log P: 0.99442625
• 摩尔折射率: 113.6318 cm^3
• 极化性: 42.218895 Å^3
• 极化表面积: 94.55 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: 7
• 质子供体: 1
• Log P: 0.32
• LOG S: -4.76
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 8