N-cyclopentyl-1-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 775048
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: C(=O)(N(Cc1sc(cc1)C)C1CCCC1)c1cc2ncn(c2cc1)CCO
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N(C1CCCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C21H25N3O2S/c1-15-6-8-18(27-15)13-24(17-4-2-3-5-17)21(26)16-7-9-20-19(12-16)22-14-23(20)10-11-25/h6-9,12,14,17,25H,2-5,10-11,13H2,1H3
• InChIKey: AJPSMZQESAQARC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-cyclopentyl-1-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzodiazole-5-carboxamide
• 别名: N-cyclopentyl-1-(2-hydroxyethyl)-N-[(5-methyl-2-thienyl)methyl]-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): 3.665205
• LogD (pH = 7.4): 3.728106
• Log P: 3.7289877
• 摩尔折射率: 108.0013 cm^3
• 极化性: 42.02304 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.79
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6