N-[1-(1H-indol-5-yl)ethyl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamide

• ChemBase编号: 625852
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)NC(c1cc2c([nH]cc2)cc1)C
• Canonical SMILES: O=C(NC(c1ccc2c(c1)cc[nH]2)C)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C21H22N4O2/c1-13-3-5-18-19(9-13)25-20(24-18)11-27-12-21(26)23-14(2)15-4-6-17-16(10-15)7-8-22-17/h3-10,14,22H,11-12H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: SZDBQKBIDMOYKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.398069
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7455392
• LogD (pH = 7.4): 2.8547525
• Log P: 2.8563955
• 摩尔折射率: 103.8252 cm^3
• 极化性: 42.34311 Å^3
• 极化表面积: 82.8 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: 3
• Log P: 3.2
• LOG S: -5.68
• 极化表面积: 82.8 Å^2
• 可自由旋转的化学键: 6