3-[(4-fluorophenyl)methyl]-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 316612
• 分子式: C22H21FN4O3
• 平均质量: 408.4255432
• 单一同位素质量: 408.15976877
• SMILES: c1(C(=O)N(CCc2nc3c([nH]2)ccc(c3)OC)C)cc(no1)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1onc(c1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C22H21FN4O3/c1-27(10-9-21-24-18-8-7-17(29-2)13-19(18)25-21)22(28)20-12-16(26-30-20)11-14-3-5-15(23)6-4-14/h3-8,12-13H,9-11H2,1-2H3,(H,24,25)
• InChIKey: UFZLQGKBCAZKOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.138744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.370633
• LogD (pH = 7.4): 2.816603
• Log P: 2.827436
• 摩尔折射率: 109.7918 cm^3
• 极化性: 42.128426 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.51
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6