N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 533151
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: n1c2c(n(c1)C)ccc(C(=O)NCC[C@H]1[C@H]3C=C[C@H](C3)C1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C18H21N3O/c1-21-11-20-16-10-15(4-5-17(16)21)18(22)19-7-6-14-9-12-2-3-13(14)8-12/h2-5,10-14H,6-9H2,1H3,(H,19,22)/t12-,13+,14-/m1/s1
• InChIKey: KBZBCIVLMIVGSK-HZSPNIEDSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.659424
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2687316
• LogD (pH = 7.4): 2.3411858
• Log P: 2.3422165
• 摩尔折射率: 88.0739 cm^3
• 极化性: 34.128445 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.58
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4