N-[2-(azepan-1-yl)-2-phenylethyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 516756
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(cc(no1)C(C)C)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: CC(c1noc(c1)C(=O)NCC(c1ccccc1)N1CCCCCC1)C
• InChI: InChI=1S/C21H29N3O2/c1-16(2)18-14-20(26-23-18)21(25)22-15-19(17-10-6-5-7-11-17)24-12-8-3-4-9-13-24/h5-7,10-11,14,16,19H,3-4,8-9,12-13,15H2,1-2H3,(H,22,25)
• InChIKey: WELIXTRJIWHMEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)-2-phenylethyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)-2-phenylethyl]-3-isopropyl-1,2-oxazole-5-carboxamide
• 别名: N-[2-(1-azepanyl)-2-phenylethyl]-3-isopropyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.435323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0446109
• LogD (pH = 7.4): 2.8130238
• Log P: 3.8048205
• 摩尔折射率: 104.1904 cm^3
• 极化性: 39.717125 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.05
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6