N-(1-hydroxybutan-2-yl)-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 573915
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)N(Cc1sccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)COCc1nc2c([nH]1)cc(cc2)C)Cc1cccs1)CO
• InChI: InChI=1S/C20H25N3O3S/c1-3-15(11-24)23(10-16-5-4-8-27-16)20(25)13-26-12-19-21-17-7-6-14(2)9-18(17)22-19/h4-9,15,24H,3,10-13H2,1-2H3,(H,21,22)
• InChIKey: KLDPHUXLYMIXQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-N-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]-N-(thiophen-2-ylmethyl)acetamide
• 别名: N-[1-(hydroxymethyl)propyl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.399652
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6157548
• LogD (pH = 7.4): 2.7249684
• Log P: 2.7266114
• 摩尔折射率: 105.3416 cm^3
• 极化性: 41.89991 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.74
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 9