N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 519964
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: c1(cc(no1)C(C)C)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C15H25N3O3/c1-11(2)13-9-14(21-17-13)15(20)16-6-8-18-7-4-3-5-12(18)10-19/h9,11-12,19H,3-8,10H2,1-2H3,(H,16,20)
• InChIKey: KLWFZXOBCINWLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-isopropyl-1,2-oxazole-5-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-3-isopropyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.4406395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1575224
• LogD (pH = 7.4): 0.5226235
• Log P: 0.9456767
• 摩尔折射率: 81.2691 cm^3
• 极化性: 30.785631 Å^3
• 极化表面积: 78.6 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: 0.42
• LOG S: -1.71
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6