N-[2-(1-ethylpiperidin-3-yl)ethyl]-5-(propan-2-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 367322
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(c(ocn1)C(C)C)C(=O)NCCC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CCNC(=O)c1ncoc1C(C)C
• InChI: InChI=1S/C16H27N3O2/c1-4-19-9-5-6-13(10-19)7-8-17-16(20)14-15(12(2)3)21-11-18-14/h11-13H,4-10H2,1-3H3,(H,17,20)
• InChIKey: LZGQOKNYVQVKGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethylpiperidin-3-yl)ethyl]-5-(propan-2-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(1-ethylpiperidin-3-yl)ethyl]-5-isopropyl-1,3-oxazole-4-carboxamide
• 别名: N-[2-(1-ethylpiperidin-3-yl)ethyl]-5-isopropyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.179985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6688882
• LogD (pH = 7.4): -0.5126234
• Log P: 1.7511439
• 摩尔折射率: 84.1345 cm^3
• 极化性: 31.9753 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.93
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6