N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 698143
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)N(Cc1nc(c[nH]1)C)C)c2
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1)C
• InChI: InChI=1S/C23H24N4O2/c1-16-14-24-21(25-16)15-27(2)23(28)18-11-12-20-19(13-18)26-22(29-20)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,11-14H,6,9-10,15H2,1-2H3,(H,24,25)
• InChIKey: CTUMYJGOXJUMSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.999289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6466317
• LogD (pH = 7.4): 3.2557347
• Log P: 3.2749395
• 摩尔折射率: 111.4454 cm^3
• 极化性: 43.48246 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -6.13
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7