N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 777920
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: n1c([nH]c2c1cc(C(=O)NCC(COc1cc(OC)ccc1)O)cc2)CO
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1ccc2c(c1)nc([nH]2)CO)O
• InChI: InChI=1S/C19H21N3O5/c1-26-14-3-2-4-15(8-14)27-11-13(24)9-20-19(25)12-5-6-16-17(7-12)22-18(10-23)21-16/h2-8,13,23-24H,9-11H2,1H3,(H,20,25)(H,21,22)
• InChIKey: FTBJVALUJVRYFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-(hydroxymethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.703746
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.483761
• LogD (pH = 7.4): 0.4953389
• Log P: 0.49568045
• 摩尔折射率: 98.0644 cm^3
• 极化性: 38.884663 Å^3
• 极化表面积: 116.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: 0.76
• LOG S: -2.56
• 极化表面积: 116.7 Å^2
• 可自由旋转的化学键: 8