2-methyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 548124
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c(oc2c1ccc(C(=O)NCc1ccc(N3CC(CCC3)C)cc1)c2)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)c1ccc2c(c1)oc(n2)C
• InChI: InChI=1S/C22H25N3O2/c1-15-4-3-11-25(14-15)19-8-5-17(6-9-19)13-23-22(26)18-7-10-20-21(12-18)27-16(2)24-20/h5-10,12,15H,3-4,11,13-14H2,1-2H3,(H,23,26)
• InChIKey: HLVAVFKPDYXSJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-methyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-1,3-benzoxazole-6-carboxamide
• 别名: 2-methyl-N-[4-(3-methylpiperidin-1-yl)benzyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.500288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2354565
• LogD (pH = 7.4): 3.5589285
• Log P: 3.5651023
• 摩尔折射率: 106.7937 cm^3
• 极化性: 41.32257 Å^3
• 极化表面积: 58.37 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: 3
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.09
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4