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

• ChemBase编号: 413712
• 分子式: C20H16FN3O2S
• 平均质量: 381.4233432
• 单一同位素质量: 381.09472599
• SMILES: n1c(oc2c1cc(C(=O)NCCc1c(ncs1)C)cc2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1oc2c(n1)cc(cc2)C(=O)NCCc1scnc1C
• InChI: InChI=1S/C20H16FN3O2S/c1-12-18(27-11-23-12)7-8-22-19(25)13-5-6-17-16(10-13)24-20(26-17)14-3-2-4-15(21)9-14/h2-6,9-11H,7-8H2,1H3,(H,22,25)
• InChIKey: PWQYXDYJUFMHHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.493528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4970624
• LogD (pH = 7.4): 3.4973865
• Log P: 3.4973907
• 摩尔折射率: 111.0782 cm^3
• 极化性: 39.408344 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -6.35
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5