1-(2-hydroxyethyl)-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 639680
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)N(Cc1cscc1)CC(C)C)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N(Cc1cscc1)CC(C)C
• InChI: InChI=1S/C19H23N3O2S/c1-14(2)10-22(11-15-5-8-25-12-15)19(24)16-3-4-18-17(9-16)20-13-21(18)6-7-23/h3-5,8-9,12-14,23H,6-7,10-11H2,1-2H3
• InChIKey: MLTIUQJAXPGCJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-isobutyl-N-(3-thienylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.456238
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7761116
• LogD (pH = 7.4): 2.8394012
• Log P: 2.8402886
• 摩尔折射率: 100.4919 cm^3
• 极化性: 39.146088 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.16
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7