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

• ChemBase编号: 613692
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: C(=O)(N(Cc1n(ccn1)C)C(C)C)c1cc2nc(oc2cc1)CCCc1ccccc1
• Canonical SMILES: CC(N(C(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1)Cc1nccn1C)C
• InChI: InChI=1S/C25H28N4O2/c1-18(2)29(17-23-26-14-15-28(23)3)25(30)20-12-13-22-21(16-20)27-24(31-22)11-7-10-19-8-5-4-6-9-19/h4-6,8-9,12-16,18H,7,10-11,17H2,1-3H3
• InChIKey: UZGXIGKLVSRJEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5921876
• LogD (pH = 7.4): 4.1229777
• Log P: 4.1406283
• 摩尔折射率: 120.918 cm^3
• 极化性: 47.164944 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.79
• LOG S: -5.13
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 7