N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 671326
• 分子式: C25H21FN4O3
• 平均质量: 444.4576432
• 单一同位素质量: 444.15976877
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1cc2oc(nc2cc1)Cc1c(F)cccc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)Cc1ccccc1F)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C25H21FN4O3/c1-29-20-10-7-15(11-21(20)30(2)25(29)32)14-27-24(31)17-8-9-19-22(12-17)33-23(28-19)13-16-5-3-4-6-18(16)26/h3-12H,13-14H2,1-2H3,(H,27,31)
• InChIKey: WBUDZJLTVPRXQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2-(2-fluorobenzyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.415181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4809215
• LogD (pH = 7.4): 3.4809237
• Log P: 3.4809237
• 摩尔折射率: 120.8584 cm^3
• 极化性: 46.22365 Å^3
• 极化表面积: 78.68 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: 3.96
• LOG S: -7.21
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 5