N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 362324
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)C)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)C(n1ccnc1C(C)C)C)C
• InChI: InChI=1S/C20H27N5O2/c1-13(2)19-21-9-11-25(19)14(3)20(26)24(4)10-8-18-22-16-7-6-15(27-5)12-17(16)23-18/h6-7,9,11-14H,8,10H2,1-5H3,(H,22,23)
• InChIKey: JHYVLNGFDLCJTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylpropanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.138752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8879432
• LogD (pH = 7.4): 2.1519914
• Log P: 2.295435
• 摩尔折射率: 103.7584 cm^3
• 极化性: 41.268456 Å^3
• 极化表面积: 76.04 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: 1
• Log P: 2.28
• LOG S: -3.84
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7