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

• ChemBase编号: 835777
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(noc(c1)CCC)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C21H29N3O2/c1-2-10-18-15-19(23-26-18)21(25)22-16-20(17-11-6-5-7-12-17)24-13-8-3-4-9-14-24/h5-7,11-12,15,20H,2-4,8-10,13-14,16H2,1H3,(H,22,25)
• InChIKey: UWSBDDBQCRZREA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.391291
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1848819
• LogD (pH = 7.4): 2.9356666
• Log P: 4.06243
• 摩尔折射率: 104.4227 cm^3
• 极化性: 39.719868 Å^3
• 极化表面积: 58.37 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: 3.02
• LOG S: -4.37
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7