2-[(2-fluorophenyl)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 487405
• 分子式: C21H18FN3O2S
• 平均质量: 395.4499232
• 单一同位素质量: 395.11037605
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1nc(sc1)C)C)c2)Cc1c(F)cccc1
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1ccc2c(c1)oc(n2)Cc1ccccc1F)C
• InChI: InChI=1S/C21H18FN3O2S/c1-13-23-16(12-28-13)11-25(2)21(26)15-7-8-18-19(9-15)27-20(24-18)10-14-5-3-4-6-17(14)22/h3-9,12H,10-11H2,1-2H3
• InChIKey: KYAOIPZRQZBXJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluorophenyl)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(2-fluorophenyl)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-fluorobenzyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3047826
• LogD (pH = 7.4): 3.3057544
• Log P: 3.3057668
• 摩尔折射率: 104.7134 cm^3
• 极化性: 40.49635 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 3.42
• LOG S: -5.13
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5