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

• ChemBase编号: 641098
• 分子式: C20H16FN3O2S
• 平均质量: 381.4233432
• 单一同位素质量: 381.09472599
• SMILES: n1c(oc2c1cc(C(=O)NC(c1nc(sc1)C)C)cc2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1oc2c(n1)cc(cc2)C(=O)NC(c1csc(n1)C)C
• InChI: InChI=1S/C20H16FN3O2S/c1-11(17-10-27-12(2)23-17)22-19(25)13-6-7-18-16(9-13)24-20(26-18)14-4-3-5-15(21)8-14/h3-11H,1-2H3,(H,22,25)
• InChIKey: NLVVVXVYCWPNLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.374089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7173645
• LogD (pH = 7.4): 3.71821
• Log P: 3.7182207
• 摩尔折射率: 110.2496 cm^3
• 极化性: 39.408436 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: 4.06
• LOG S: -6.39
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4