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

• ChemBase编号: 380212
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(Cc1oc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN1CCOCC1)Cc1ccc(o1)C
• InChI: InChI=1S/C17H23N3O4/c1-3-20(12-14-5-4-13(2)23-14)17(21)16-10-15(24-18-16)11-19-6-8-22-9-7-19/h4-5,10H,3,6-9,11-12H2,1-2H3
• InChIKey: UNZJBLBWAKMVTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.83504915
• LogD (pH = 7.4): 1.0029979
• Log P: 1.0056205
• 摩尔折射率: 90.3963 cm^3
• 极化性: 33.66121 Å^3
• 极化表面积: 71.95 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: 6
• 质子供体: 0
• Log P: -0.82
• LOG S: -2.24
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 6