N-(1H-1,3-benzodiazol-2-ylmethyl)-5-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 775209
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H26N6O2/c1-3-25-8-10-26(11-9-25)13-15-12-18(23-28-15)20(27)24(2)14-19-21-16-6-4-5-7-17(16)22-19/h4-7,12H,3,8-11,13-14H2,1-2H3,(H,21,22)
• InChIKey: YPCNQVXKOAUQLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-5-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-5-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-5-[(4-ethylpiperazin-1-yl)methyl]-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.469191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.231423
• LogD (pH = 7.4): 0.6221553
• Log P: 1.1708572
• 摩尔折射率: 108.0688 cm^3
• 极化性: 41.95518 Å^3
• 极化表面积: 81.5 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: 6
• 质子供体: 1
• Log P: -1.08
• LOG S: -2.37
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 6