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

• ChemBase编号: 394508
• 分子式: C23H22ClNO3S
• 平均质量: 427.94368
• 单一同位素质量: 427.10089225
• SMILES: s1c(c2cc3c(OC(C3)CNC(=O)[C@@H]3[C@H]4C=C[C@@H](C3)C4)c(c2)Cl)ccc1C(=O)C
• Canonical SMILES: O=C([C@H]1C[C@H]2C[C@@H]1C=C2)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C23H22ClNO3S/c1-12(26)20-4-5-21(29-20)15-8-16-9-17(28-22(16)19(24)10-15)11-25-23(27)18-7-13-2-3-14(18)6-13/h2-5,8,10,13-14,17-18H,6-7,9,11H2,1H3,(H,25,27)/t13-,14+,17?,18+/m1/s1
• InChIKey: WARQOMWQFZMFNJ-JWISNHSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,4R)-N-{[5-(5-acetylthiophen-2-yl)-7-chloro-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-{[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2S*,4R*)-N-{[5-(5-acetyl-2-thienyl)-7-chloro-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: 14.467173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0729218
• LogD (pH = 7.4): 4.072922
• Log P: 4.072922
• 摩尔折射率: 114.9252 cm^3
• 极化性: 45.2819 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.65
• LOG S: -7.1
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5