N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 767004
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)c1noc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C18H24N4O3/c1-13-8-14(2)19-15(9-13)11-21(3)18(23)17-10-16(25-20-17)12-22-4-6-24-7-5-22/h8-10H,4-7,11-12H2,1-3H3
• InChIKey: RFCKRKGCMRLWTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.37001213
• LogD (pH = 7.4): 0.8879492
• Log P: 0.8975955
• 摩尔折射率: 95.0607 cm^3
• 极化性: 35.78486 Å^3
• 极化表面积: 71.7 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: 0
• Log P: -1.54
• LOG S: -0.41
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5