2-cyclopropyl-N-[(5-methylfuran-2-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 493645
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: c1(nc2c(o1)cc(C(=O)NCc1oc(cc1)C)cc2)C1CC1
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1ccc2c(c1)oc(n2)C1CC1
• InChI: InChI=1S/C17H16N2O3/c1-10-2-6-13(21-10)9-18-16(20)12-5-7-14-15(8-12)22-17(19-14)11-3-4-11/h2,5-8,11H,3-4,9H2,1H3,(H,18,20)
• InChIKey: GEDZBIHPJPIFTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[(5-methylfuran-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[(5-methylfuran-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-cyclopropyl-N-[(5-methyl-2-furyl)methyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.244674
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2813206
• LogD (pH = 7.4): 2.2813237
• Log P: 2.281324
• 摩尔折射率: 80.6913 cm^3
• 极化性: 31.441483 Å^3
• 极化表面积: 68.27 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: 3.05
• LOG S: -4.83
• 极化表面积: 68.27 Å^2
• 可自由旋转的化学键: 4