N-[2-(1H-imidazol-4-yl)ethyl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamide

• ChemBase编号: 827857
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(NCCc1c[nH]cn1)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C16H19N5O2/c1-11-2-3-13-14(6-11)21-15(20-13)8-23-9-16(22)18-5-4-12-7-17-10-19-12/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,17,19)(H,18,22)(H,20,21)
• InChIKey: KKLXPXOMYBIXHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]acetamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetamide

理论计算性质

JChem

• Acid pKa: 11.391082
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.35888326
• LogD (pH = 7.4): 0.48740336
• Log P: 0.5410731
• 摩尔折射率: 85.4519 cm^3
• 极化性: 33.91847 Å^3
• 极化表面积: 95.69 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: 4
• 质子供体: 3
• Log P: 0.92
• LOG S: -2.27
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 7