N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 789797
• 分子式: C23H23N3O2S
• 平均质量: 405.51262
• 单一同位素质量: 405.15109799
• SMILES: n1c(sc(c1C)C)CCNC(=O)c1cc2nc(oc2cc1)CCc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCc1ccccc1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C23H23N3O2S/c1-15-16(2)29-22(25-15)12-13-24-23(27)18-9-10-20-19(14-18)26-21(28-20)11-8-17-6-4-3-5-7-17/h3-7,9-10,14H,8,11-13H2,1-2H3,(H,24,27)
• InChIKey: YQFUDHRCPHNQDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.497399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2656603
• LogD (pH = 7.4): 4.266816
• Log P: 4.266831
• 摩尔折射率: 113.957 cm^3
• 极化性: 44.349014 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 4.53
• LOG S: -7.25
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7