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

• ChemBase编号: 352934
• 分子式: C21H20ClN3O2
• 平均质量: 381.8554
• 单一同位素质量: 381.12440458
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)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(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C21H20ClN3O2/c22-19-7-14(16-8-23-11-24-9-16)5-15-6-17(27-20(15)19)10-25-21(26)18-4-12-1-2-13(18)3-12/h1-2,5,7-9,11-13,17-18H,3-4,6,10H2,(H,25,26)/t12-,13+,17?,18+/m1/s1
• InChIKey: QRGVQCZZJOOEIY-DWYMVEFQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,4R)-N-{[7-chloro-5-(pyrimidin-5-yl)-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-(pyrimidin-5-yl)-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-(5-pyrimidinyl)-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: 14.502267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.682152
• LogD (pH = 7.4): 2.6821764
• Log P: 2.6821768
• 摩尔折射率: 104.5127 cm^3
• 极化性: 41.082355 Å^3
• 极化表面积: 64.11 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: 2.81
• LOG S: -5.34
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4