2-(3-fluorophenyl)-N-methyl-N-(1H-pyrazol-5-ylmethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 840140
• 分子式: C19H15FN4O2
• 平均质量: 350.3464032
• 单一同位素质量: 350.11790396
• SMILES: n1c(oc2c1cc(C(=O)N(Cc1[nH]ncc1)C)cc2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1oc2c(n1)cc(cc2)C(=O)N(Cc1ccn[nH]1)C
• InChI: InChI=1S/C19H15FN4O2/c1-24(11-15-7-8-21-23-15)19(25)13-5-6-17-16(10-13)22-18(26-17)12-3-2-4-14(20)9-12/h2-10H,11H2,1H3,(H,21,23)
• InChIKey: FLSNXZQMGWWDSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-methyl-N-(1H-pyrazol-5-ylmethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-methyl-N-(2H-pyrazol-3-ylmethyl)-1,3-benzoxazole-5-carboxamide
• 别名: 2-(3-fluorophenyl)-N-methyl-N-(1H-pyrazol-5-ylmethyl)-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): 2.7338426
• LogD (pH = 7.4): 2.7339852
• Log P: 2.7339883
• 摩尔折射率: 105.0904 cm^3
• 极化性: 36.675285 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.06
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4