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

• ChemBase编号: 618428
• 分子式: C24H25NO2S
• 平均质量: 391.5258
• 单一同位素质量: 391.16060005
• SMILES: [C@@H]1(C(=O)NCC2Oc3c(cc(c4ccc(SC)cc4)cc3)C2)[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: CSc1ccc(cc1)c1ccc2c(c1)CC(O2)CNC(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C24H25NO2S/c1-28-21-7-4-16(5-8-21)17-6-9-23-19(12-17)13-20(27-23)14-25-24(26)22-11-15-2-3-18(22)10-15/h2-9,12,15,18,20,22H,10-11,13-14H2,1H3,(H,25,26)/t15-,18+,20?,22+/m1/s1
• InChIKey: GDWUAEWYQHOXPI-RWYFZFOTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,4R)-N-({5-[4-(methylsulfanyl)phenyl]-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-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2S*,4R*)-N-({5-[4-(methylthio)phenyl]-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: 15.565133
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6298594
• LogD (pH = 7.4): 4.6298594
• Log P: 4.6298594
• 摩尔折射率: 115.8025 cm^3
• 极化性: 45.908993 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 4.93
• LOG S: -6.75
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4