N-[(1-ethylcyclobutyl)methyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 780288
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCC1(CCC1)CC
• Canonical SMILES: CCC1(CCC1)CNC(=O)c1noc(c1)CN1CCC(CC1)O
• InChI: InChI=1S/C17H27N3O3/c1-2-17(6-3-7-17)12-18-16(22)15-10-14(23-19-15)11-20-8-4-13(21)5-9-20/h10,13,21H,2-9,11-12H2,1H3,(H,18,22)
• InChIKey: LUYBWLYEOSBSDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylcyclobutyl)methyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1-ethylcyclobutyl)methyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(1-ethylcyclobutyl)methyl]-5-[(4-hydroxypiperidin-1-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.209822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35928124
• LogD (pH = 7.4): 0.91298187
• Log P: 1.0251309
• 摩尔折射率: 88.7897 cm^3
• 极化性: 33.810314 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: -0.05
• LOG S: -2.81
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6