N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 608483
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)N(Cc1n[nH]c(c1)COC)C)c2
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1)C
• InChI: InChI=1S/C24H26N4O3/c1-28(15-19-14-20(16-30-2)27-26-19)24(29)18-11-12-22-21(13-18)25-23(31-22)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,11-14H,6,9-10,15-16H2,1-2H3,(H,26,27)
• InChIKey: SNWSNZQOXXMDLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.775922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3702672
• LogD (pH = 7.4): 3.3702881
• Log P: 3.3703065
• 摩尔折射率: 119.1819 cm^3
• 极化性: 46.076435 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -6.13
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 8