1-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-3-(2-methyl-1-benzofuran-5-yl)urea

• ChemBase编号: 427966
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: C(=O)(N[C@H]1[C@H]2C[C@@H](C1)CC2)Nc1cc2cc(oc2cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc(o2)C)N[C@@H]1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C17H20N2O2/c1-10-6-13-9-14(4-5-16(13)21-10)18-17(20)19-15-8-11-2-3-12(15)7-11/h4-6,9,11-12,15H,2-3,7-8H2,1H3,(H2,18,19,20)/t11-,12+,15+/m0/s1
• InChIKey: IJJXHJFEYHVNLO-YWPYICTPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-3-(2-methyl-1-benzofuran-5-yl)urea
• IUPAC传统名: 1-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-3-(2-methyl-1-benzofuran-5-yl)urea
• 别名: N-[(1R*,2R*,4S*)-bicyclo[2.2.1]hept-2-yl]-N'-(2-methyl-1-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.289363
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.0027392
• LogD (pH = 7.4): 3.0027387
• Log P: 3.0027394
• 摩尔折射率: 82.1164 cm^3
• 极化性: 32.074345 Å^3
• 极化表面积: 54.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.88
• LOG S: -4.59
• 极化表面积: 54.27 Å^2
• 可自由旋转的化学键: 2