2-(hydroxymethyl)-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 677656
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: n1c([nH]c2c1cc(C(=O)N[C@@H](Cc1ccccc1)COC)cc2)CO
• Canonical SMILES: COC[C@@H](NC(=O)c1ccc2c(c1)nc([nH]2)CO)Cc1ccccc1
• InChI: InChI=1S/C19H21N3O3/c1-25-12-15(9-13-5-3-2-4-6-13)20-19(24)14-7-8-16-17(10-14)22-18(11-23)21-16/h2-8,10,15,23H,9,11-12H2,1H3,(H,20,24)(H,21,22)/t15-/m0/s1
• InChIKey: PFNVDCJYONHJDQ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[(1S)-1-benzyl-2-methoxyethyl]-2-(hydroxymethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.702162
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6537111
• LogD (pH = 7.4): 1.6652216
• Log P: 1.6655629
• 摩尔折射率: 95.1678 cm^3
• 极化性: 37.587925 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.48
• LOG S: -2.94
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7