N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 844171
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(C(=O)NC2CCN(CC(=O)NC3CC3)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC1CCN(CC1)CC(=O)NC1CC1)C
• InChI: InChI=1S/C18H28N4O3/c1-12(2)9-15-10-16(25-21-15)18(24)20-14-5-7-22(8-6-14)11-17(23)19-13-3-4-13/h10,12-14H,3-9,11H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: QTLMBBPYPGYTJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-{1-[2-(cyclopropylamino)-2-oxoethyl]-4-piperidinyl}-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.588734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2544396
• LogD (pH = 7.4): 0.1287037
• Log P: 0.2826899
• 摩尔折射率: 95.1864 cm^3
• 极化性: 36.17855 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.27
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7