N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 843360
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNC(=O)c1noc(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H20N6O2/c1-3-24-12-20-9-14(24)10-21-19(26)17-8-15(27-23-17)11-25-13(2)22-16-6-4-5-7-18(16)25/h4-9,12H,3,10-11H2,1-2H3,(H,21,26)
• InChIKey: SDPOJBVSOQERTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.303397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.056525066
• LogD (pH = 7.4): 1.1278526
• Log P: 1.1819193
• 摩尔折射率: 100.9313 cm^3
• 极化性: 38.442375 Å^3
• 极化表面积: 90.77 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: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.25
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 6