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

• ChemBase编号: 466745
• 分子式: C22H21ClN2O2
• 平均质量: 380.86734
• 单一同位素质量: 380.1291556
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccncc1
• InChI: InChI=1S/C22H21ClN2O2/c23-17-9-16-10-18(12-25-22(26)20-8-13-1-2-15(20)7-13)27-21(16)19(11-17)14-3-5-24-6-4-14/h1-6,9,11,13,15,18,20H,7-8,10,12H2,(H,25,26)/t13-,15+,18?,20-/m1/s1
• InChIKey: VQRGKJRLIKCOFO-KZTQZPKCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-{[5-chloro-7-(4-pyridinyl)-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: 14.74532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3429022
• LogD (pH = 7.4): 3.387409
• Log P: 3.3880148
• 摩尔折射率: 105.6915 cm^3
• 极化性: 41.947144 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.96
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4