3-({[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]carbamoyl}amino)-N-ethylbenzamide

• ChemBase编号: 751395
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(Nc1cc(C(=O)NCC)ccc1)NC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: CCNC(=O)c1cccc(c1)NC(=O)NC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C18H23N3O2/c1-2-19-17(22)14-4-3-5-16(10-14)21-18(23)20-11-15-9-12-6-7-13(15)8-12/h3-7,10,12-13,15H,2,8-9,11H2,1H3,(H,19,22)(H2,20,21,23)/t12-,13+,15+/m1/s1
• InChIKey: KEODUZMSRYLKMI-IPYPFGDCSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]carbamoyl}amino)-N-ethylbenzamide
• IUPAC传统名: 3-({[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]carbamoyl}amino)-N-ethylbenzamide
• 别名: 3-[({[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}carbonyl)amino]-N-ethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.202427
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.9503161
• LogD (pH = 7.4): 1.9503156
• Log P: 1.9503163
• 摩尔折射率: 92.7737 cm^3
• 极化性: 34.05051 Å^3
• 极化表面积: 70.23 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: 3
• Log P: 2.69
• LOG S: -3.78
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5