N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 427498
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(noc(c1)CCC)C(=O)NCC(c1oc(cc1)C)N1CCOCC1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCC(c1ccc(o1)C)N1CCOCC1
• InChI: InChI=1S/C18H25N3O4/c1-3-4-14-11-15(20-25-14)18(22)19-12-16(17-6-5-13(2)24-17)21-7-9-23-10-8-21/h5-6,11,16H,3-4,7-10,12H2,1-2H3,(H,19,22)
• InChIKey: PRFMRUMLBVEQCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(5-methyl-2-furyl)-2-(4-morpholinyl)ethyl]-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.390228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.565761
• LogD (pH = 7.4): 1.8047162
• Log P: 1.8088025
• 摩尔折射率: 94.2948 cm^3
• 极化性: 35.420036 Å^3
• 极化表面积: 80.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.16
• 极化表面积: 80.74 Å^2
• 可自由旋转的化学键: 7