N-(1-cycloheptylpiperidin-3-yl)-5-ethyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 793939
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(C(=O)NC2CN(C3CCCCCC3)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C18H29N3O2/c1-2-16-17(19-13-23-16)18(22)20-14-8-7-11-21(12-14)15-9-5-3-4-6-10-15/h13-15H,2-12H2,1H3,(H,20,22)
• InChIKey: AJCJESWZLUOJIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-5-ethyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-5-ethyl-1,3-oxazole-4-carboxamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-5-ethyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.316057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.404915
• LogD (pH = 7.4): 1.159029
• Log P: 2.8254359
• 摩尔折射率: 90.8897 cm^3
• 极化性: 34.928864 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 3.44
• LOG S: -3.3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3