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

• ChemBase编号: 860078
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(onc(c1)C)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: Cc1noc(c1)C(=O)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C19H25N3O2/c1-15-13-18(24-21-15)19(23)20-14-17(16-9-5-4-6-10-16)22-11-7-2-3-8-12-22/h4-6,9-10,13,17H,2-3,7-8,11-12,14H2,1H3,(H,20,23)
• InChIKey: ARTPFYSSTZUBDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.45786
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20138925
• LogD (pH = 7.4): 1.5667862
• Log P: 2.5612984
• 摩尔折射率: 94.989 cm^3
• 极化性: 36.03527 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.09
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5