N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 358950
• 分子式: C21H17FN4O2
• 平均质量: 376.3836832
• 单一同位素质量: 376.13355402
• SMILES: n1c(oc2c1cc(C(=O)NCc1n[nH]c(c1)C1CC1)cc2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1oc2c(n1)cc(cc2)C(=O)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C21H17FN4O2/c22-15-3-1-2-14(8-15)21-24-18-9-13(6-7-19(18)28-21)20(27)23-11-16-10-17(26-25-16)12-4-5-12/h1-3,6-10,12H,4-5,11H2,(H,23,27)(H,25,26)
• InChIKey: RQDLVMMMBUEDBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.87035
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.294991
• LogD (pH = 7.4): 3.295112
• Log P: 3.2951136
• 摩尔折射率: 112.1371 cm^3
• 极化性: 39.549892 Å^3
• 极化表面积: 83.81 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: 2
• Log P: 3.72
• LOG S: -6.55
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5