2-(hydroxymethyl)-N-[(1R,2S)-2-phenylcyclopropyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 454384
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)NC(=O)c1cc2nc([nH]c2cc1)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C18H17N3O2/c22-10-17-19-14-7-6-12(8-16(14)20-17)18(23)21-15-9-13(15)11-4-2-1-3-5-11/h1-8,13,15,22H,9-10H2,(H,19,20)(H,21,23)/t13-,15+/m0/s1
• InChIKey: NQOVQQCPRDGTDP-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-[(1R,2S)-2-phenylcyclopropyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-[(1R,2S)-2-phenylcyclopropyl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-(hydroxymethyl)-N-[(1R*,2S*)-2-phenylcyclopropyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.703101
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5920919
• LogD (pH = 7.4): 1.603637
• Log P: 1.6039784
• 摩尔折射率: 86.8643 cm^3
• 极化性: 34.329018 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 1.18
• LOG S: -2.45
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4