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

• ChemBase编号: 408812
• 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)cccc2C
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NCc1cn2c(n1)cccc2C
• InChI: InChI=1S/C18H21N5O3/c1-13-3-2-4-17-20-14(11-23(13)17)10-19-18(24)16-9-15(26-21-16)12-22-5-7-25-8-6-22/h2-4,9,11H,5-8,10,12H2,1H3,(H,19,24)
• InChIKey: JROFDJIZQMJZHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.056084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.505055
• LogD (pH = 7.4): 0.21435715
• Log P: 0.23266529
• 摩尔折射率: 97.7163 cm^3
• 极化性: 36.053703 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