2-[(4-chlorophenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 587718
• 分子式: C21H17ClN4O2
• 平均质量: 392.83828
• 单一同位素质量: 392.10400348
• SMILES: n1c(oc2c1cc(C(=O)NCc1ncc(nc1)C)cc2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1oc2c(n1)cc(cc2)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C21H17ClN4O2/c1-13-10-24-17(11-23-13)12-25-21(27)15-4-7-19-18(9-15)26-20(28-19)8-14-2-5-16(22)6-3-14/h2-7,9-11H,8,12H2,1H3,(H,25,27)
• InChIKey: PHENEIUOTUZKKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-1,3-benzoxazole-5-carboxamide
• 别名: 2-(4-chlorobenzyl)-N-[(5-methyl-2-pyrazinyl)methyl]-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.292486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4575853
• LogD (pH = 7.4): 2.457601
• Log P: 2.4576013
• 摩尔折射率: 105.0337 cm^3
• 极化性: 41.282433 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -6.25
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5