ethyl 5-{[(3-methyl-5-propyl-1-benzofuran-2-yl)formamido]methyl}furan-2-carboxylate

• ChemBase编号: 523504
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)NCc1oc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)c1oc2c(c1C)cc(cc2)CCC
• InChI: InChI=1S/C21H23NO5/c1-4-6-14-7-9-17-16(11-14)13(3)19(27-17)20(23)22-12-15-8-10-18(26-15)21(24)25-5-2/h7-11H,4-6,12H2,1-3H3,(H,22,23)
• InChIKey: GHVMZCRFQDGICP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[(3-methyl-5-propyl-1-benzofuran-2-yl)formamido]methyl}furan-2-carboxylate
• IUPAC传统名: ethyl 5-{[(3-methyl-5-propyl-1-benzofuran-2-yl)formamido]methyl}furan-2-carboxylate
• 别名: ethyl 5-({[(3-methyl-5-propyl-1-benzofuran-2-yl)carbonyl]amino}methyl)-2-furoate

理论计算性质

JChem

• Acid pKa: 14.790011
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1076727
• LogD (pH = 7.4): 4.1076727
• Log P: 4.1076727
• 摩尔折射率: 101.691 cm^3
• 极化性: 39.32931 Å^3
• 极化表面积: 81.68 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: 4.78
• LOG S: -6.73
• 极化表面积: 81.68 Å^2
• 可自由旋转的化学键: 4