N-methyl-N-(1H-pyrazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 767790
• 分子式: C20H15F3N4O2
• 平均质量: 400.3539096
• 单一同位素质量: 400.1147104
• SMILES: n1c(oc2c1cc(C(=O)N(Cc1[nH]ncc1)C)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)Cc1ccn[nH]1
• InChI: InChI=1S/C20H15F3N4O2/c1-27(11-15-8-9-24-26-15)19(28)13-4-7-17-16(10-13)25-18(29-17)12-2-5-14(6-3-12)20(21,22)23/h2-10H,11H2,1H3,(H,24,26)
• InChIKey: VCNOYSCPMRHPDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1H-pyrazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-methyl-N-(2H-pyrazol-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
• 别名: N-methyl-N-(1H-pyrazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.973821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4689891
• LogD (pH = 7.4): 3.469132
• Log P: 3.4691348
• 摩尔折射率: 110.8477 cm^3
• 极化性: 38.028076 Å^3
• 极化表面积: 75.02 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: 3.46
• LOG S: -6.21
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4