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

• ChemBase编号: 569308
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)NCC(c1sccc1)N(C)C
• Canonical SMILES: O=C(NCC(c1cccs1)N(C)C)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C19H24N4O2S/c1-13-6-7-14-15(9-13)22-18(21-14)11-25-12-19(24)20-10-16(23(2)3)17-5-4-8-26-17/h4-9,16H,10-12H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: JDWAVCBIQKFOLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]acetamide
• 别名: N-[2-(dimethylamino)-2-(2-thienyl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetamide

理论计算性质

JChem

• Acid pKa: 11.399817
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.24492444
• LogD (pH = 7.4): 1.628355
• Log P: 2.3323514
• 摩尔折射率: 102.8991 cm^3
• 极化性: 40.962845 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.43
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8