methyl 2-(2-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylformamido]methyl}-5-methyl-2,3-dihydro-1-benzofuran-7-yl)benzoate

• ChemBase编号: 449158
• 分子式: C26H27NO4
• 平均质量: 417.49688
• 单一同位素质量: 417.19400835
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)[C@@H]1[C@H]2C=C[C@@H](C1)C2)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C26H27NO4/c1-15-9-18-13-19(14-27-25(28)22-12-16-7-8-17(22)11-16)31-24(18)23(10-15)20-5-3-4-6-21(20)26(29)30-2/h3-10,16-17,19,22H,11-14H2,1-2H3,(H,27,28)/t16-,17+,19?,22+/m1/s1
• InChIKey: XODCBXAARWKUAB-MMQLCILGSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylformamido]methyl}-5-methyl-2,3-dihydro-1-benzofuran-7-yl)benzoate
• IUPAC传统名: methyl 2-(2-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylformamido]methyl}-5-methyl-2,3-dihydro-1-benzofuran-7-yl)benzoate
• 别名: methyl 2-[2-({[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]amino}methyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]benzoate

理论计算性质

JChem

• Acid pKa: 15.348368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5185404
• LogD (pH = 7.4): 4.518541
• Log P: 4.518541
• 摩尔折射率: 120.1101 cm^3
• 极化性: 47.18127 Å^3
• 极化表面积: 64.63 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: 4
• 质子供体: 1
• Log P: 4.88
• LOG S: -6.38
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5