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

• ChemBase编号: 453411
• 分子式: C21H20ClNO2S
• 平均质量: 385.907
• 单一同位素质量: 385.09032757
• SMILES: c12c(cc(c3cscc3)cc2Cl)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)c1cscc1
• InChI: InChI=1S/C21H20ClNO2S/c22-19-9-15(14-3-4-26-11-14)7-16-8-17(25-20(16)19)10-23-21(24)18-6-12-1-2-13(18)5-12/h1-4,7,9,11-13,17-18H,5-6,8,10H2,(H,23,24)/t12-,13+,17?,18-/m1/s1
• InChIKey: FBKHDHFXFPTYQU-WABZOAMESA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-{[7-chloro-5-(thiophen-3-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-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-{[7-chloro-5-(3-thienyl)-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: 14.828663
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.386129
• LogD (pH = 7.4): 4.386129
• Log P: 4.386129
• 摩尔折射率: 104.9542 cm^3
• 极化性: 41.51505 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 4.87
• LOG S: -6.91
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4