1-({3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1,2-oxazol-5-yl}methyl)-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 740115
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)noc(c1)Cn1c(nc2c1cccc2)C
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)c1noc(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H20N4O2/c1-12-20-16-4-2-3-5-18(16)22(12)11-15-9-17(21-25-15)19(24)23-10-13-6-7-14(23)8-13/h2-5,9,13-14H,6-8,10-11H2,1H3/t13-,14-/m0/s1
• InChIKey: HUFGJCKZYCITJN-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1,2-oxazol-5-yl}methyl)-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 1-({3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1,2-oxazol-5-yl}methyl)-2-methyl-1,3-benzodiazole
• 别名: 1-({3-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-5-isoxazolyl}methyl)-2-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4513891
• LogD (pH = 7.4): 2.0794272
• Log P: 2.1006804
• 摩尔折射率: 93.29 cm^3
• 极化性: 36.17711 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.96
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3