2-(hydroxymethyl)-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 631607
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: n1c([nH]c2c1cc(C(=O)NCCCSCc1cc(ccc1)C)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)NCCCSCc1cccc(c1)C
• InChI: InChI=1S/C20H23N3O2S/c1-14-4-2-5-15(10-14)13-26-9-3-8-21-20(25)16-6-7-17-18(11-16)23-19(12-24)22-17/h2,4-7,10-11,24H,3,8-9,12-13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: IAJPNLAVCVXCSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-(hydroxymethyl)-N-{3-[(3-methylbenzyl)thio]propyl}-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.705162
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.770025
• LogD (pH = 7.4): 2.7816484
• Log P: 2.7819898
• 摩尔折射率: 106.6268 cm^3
• 极化性: 41.72979 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 2.57
• LOG S: -4.09
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 8