(1R,2R,4R)-N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 356184
• 分子式: C17H18N2O2S
• 平均质量: 314.40202
• 单一同位素质量: 314.10889883
• SMILES: n1c(oc2c1cccc2)SCCNC(=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)NCCSc1nc2c(o1)cccc2
• InChI: InChI=1S/C17H18N2O2S/c20-16(13-10-11-5-6-12(13)9-11)18-7-8-22-17-19-14-3-1-2-4-15(14)21-17/h1-6,11-13H,7-10H2,(H,18,20)/t11-,12+,13-/m1/s1
• InChIKey: ZQAKYQQSSRKGJY-FRRDWIJNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-[2-(1,3-benzoxazol-2-ylthio)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.258095
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8118336
• LogD (pH = 7.4): 2.811834
• Log P: 2.811834
• 摩尔折射率: 87.5649 cm^3
• 极化性: 34.832592 Å^3
• 极化表面积: 55.13 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: 3.49
• LOG S: -4.47
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5