(1R,2S,4R)-N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 861041
• 分子式: C25H26ClNO4
• 平均质量: 439.93124
• 单一同位素质量: 439.155036
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)[C@@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)[C@H]1C[C@H]2C[C@@H]1C=C2)OC
• InChI: InChI=1S/C25H26ClNO4/c1-29-18-5-6-23(30-2)20(12-18)16-9-17-10-19(31-24(17)22(26)11-16)13-27-25(28)21-8-14-3-4-15(21)7-14/h3-6,9,11-12,14-15,19,21H,7-8,10,13H2,1-2H3,(H,27,28)/t14-,15+,19?,21+/m1/s1
• InChIKey: MYLJUBLRJCDZAO-UHGDYYEDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,4R)-N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2S,4R)-N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2S*,4R*)-N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.523083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.290344
• LogD (pH = 7.4): 4.2903447
• Log P: 4.2903447
• 摩尔折射率: 120.7748 cm^3
• 极化性: 47.902103 Å^3
• 极化表面积: 56.79 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: 4.67
• LOG S: -6.74
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 4