N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 405901
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)Nc2c(N3CC(CCC3)C)ccc(C(=O)N)c2)c(nc(o1)C)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1NC(=O)c1oc(nc1C)C)C(=O)N
• InChI: InChI=1S/C19H24N4O3/c1-11-5-4-8-23(10-11)16-7-6-14(18(20)24)9-15(16)22-19(25)17-12(2)21-13(3)26-17/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,20,24)(H,22,25)
• InChIKey: RJKUTQONFUDZDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: N-[5-(aminocarbonyl)-2-(3-methylpiperidin-1-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.657335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3540839
• LogD (pH = 7.4): 1.3552352
• Log P: 1.3554811
• 摩尔折射率: 101.3312 cm^3
• 极化性: 36.784504 Å^3
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.36
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4