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

• ChemBase编号: 542602
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(c(c(on1)C)COC)C(=O)Nc1c(N2C(C)CCCC2)ccc(C(=O)N)c1
• Canonical SMILES: COCc1c(C)onc1C(=O)Nc1cc(ccc1N1CCCCC1C)C(=O)N
• InChI: InChI=1S/C20H26N4O4/c1-12-6-4-5-9-24(12)17-8-7-14(19(21)25)10-16(17)22-20(26)18-15(11-27-3)13(2)28-23-18/h7-8,10,12H,4-6,9,11H2,1-3H3,(H2,21,25)(H,22,26)
• InChIKey: SDCFSRPYRHQWKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.792014
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.115563
• LogD (pH = 7.4): 2.1148076
• Log P: 2.1164896
• 摩尔折射率: 109.4461 cm^3
• 极化性: 39.415314 Å^3
• 极化表面积: 110.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.36
• 极化表面积: 110.69 Å^2
• 可自由旋转的化学键: 6