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

• ChemBase编号: 387103
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1c([nH]c2c1cc(C(=O)N[C@@H](CC1CCCCC1)CO)cc2)CO
• Canonical SMILES: OC[C@@H](NC(=O)c1ccc2c(c1)nc([nH]2)CO)CC1CCCCC1
• InChI: InChI=1S/C18H25N3O3/c22-10-14(8-12-4-2-1-3-5-12)19-18(24)13-6-7-15-16(9-13)21-17(11-23)20-15/h6-7,9,12,14,22-23H,1-5,8,10-11H2,(H,19,24)(H,20,21)/t14-/m0/s1
• InChIKey: WGSRWPVVAYPVCD-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[(1S)-2-cyclohexyl-1-(hydroxymethyl)ethyl]-2-(hydroxymethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.702299
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.4783428
• LogD (pH = 7.4): 1.4898589
• Log P: 1.4902003
• 摩尔折射率: 91.472 cm^3
• 极化性: 36.400406 Å^3
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.76
• LOG S: -3.12
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 6