1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3-(2-ethyl-1H-1,3-benzodiazol-6-yl)urea

• ChemBase编号: 566586
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1c([nH]c2c1ccc(c2)NC(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1)CC
• Canonical SMILES: CCc1nc2c([nH]1)cc(cc2)NC(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H24N4O/c1-2-18-22-16-6-5-15(11-17(16)23-18)21-19(24)20-8-7-14-10-12-3-4-13(14)9-12/h3-6,11-14H,2,7-10H2,1H3,(H,22,23)(H2,20,21,24)/t12-,13+,14-/m1/s1
• InChIKey: DYNDRGGYRHRERA-HZSPNIEDSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3-(2-ethyl-1H-1,3-benzodiazol-6-yl)urea
• IUPAC传统名: 1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3-(2-ethyl-3H-1,3-benzodiazol-5-yl)urea
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-N'-(2-ethyl-1H-benzimidazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 12.273141
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.2753148
• LogD (pH = 7.4): 2.9687736
• Log P: 2.9956656
• 摩尔折射率: 96.7061 cm^3
• 极化性: 37.305008 Å^3
• 极化表面积: 69.81 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: 3.52
• LOG S: -4.57
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5