N-(2-hydroxyethyl)-N-propyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 820637
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N(CCO)CCC
• Canonical SMILES: CCCN(C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)CCO
• InChI: InChI=1S/C20H26N2O4/c1-2-9-22(10-11-23)20(24)19-13-18(26-21-19)14-25-17-8-7-15-5-3-4-6-16(15)12-17/h7-8,12-13,23H,2-6,9-11,14H2,1H3
• InChIKey: PWDGKQQJTIMSIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-propyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-propyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(2-hydroxyethyl)-N-propyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1499195
• LogD (pH = 7.4): 3.1499195
• Log P: 3.1499195
• 摩尔折射率: 100.0002 cm^3
• 极化性: 37.595825 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.51
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8