2-(3-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 761886
• 分子式: C19H14FN3O2S
• 平均质量: 367.3967632
• 单一同位素质量: 367.07907592
• SMILES: n1c(oc2c1cc(C(=O)NCc1nc(sc1)C)cc2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1oc2c(n1)cc(cc2)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C19H14FN3O2S/c1-11-22-15(10-26-11)9-21-18(24)12-5-6-17-16(8-12)23-19(25-17)13-3-2-4-14(20)7-13/h2-8,10H,9H2,1H3,(H,21,24)
• InChIKey: CIUWFYZENVPNBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide
• 别名: 2-(3-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.272063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1484623
• LogD (pH = 7.4): 3.1494439
• Log P: 3.1494565
• 摩尔折射率: 105.7557 cm^3
• 极化性: 37.57148 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -6.09
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4