N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 428794
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n12c(nc(c1)CNC(=O)c1noc(c1)CN1CCOCC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNC(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H21N5O3/c1-13-2-3-17-20-14(11-23(17)10-13)9-19-18(24)16-8-15(26-21-16)12-22-4-6-25-7-5-22/h2-3,8,10-11H,4-7,9,12H2,1H3,(H,19,24)
• InChIKey: NCHPPPWOZCGSME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.055993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36232388
• LogD (pH = 7.4): 0.5166359
• Log P: 0.54652536
• 摩尔折射率: 97.6078 cm^3
• 极化性: 36.05231 Å^3
• 极化表面积: 84.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.56
• 极化表面积: 84.9 Å^2
• 可自由旋转的化学键: 5