N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 659203
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: c1(C(=O)NC(CN2CCCCCC2)(C)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC(CN1CCCCCC1)(C)C)C
• InChI: InChI=1S/C18H31N3O2/c1-14(2)11-15-12-16(23-20-15)17(22)19-18(3,4)13-21-9-7-5-6-8-10-21/h12,14H,5-11,13H2,1-4H3,(H,19,22)
• InChIKey: GRSUZGKMBNIKPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[2-(1-azepanyl)-1,1-dimethylethyl]-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.718088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21626009
• LogD (pH = 7.4): 1.4379694
• Log P: 2.9063334
• 摩尔折射率: 93.5397 cm^3
• 极化性: 35.65404 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: 2.53
• LOG S: -3.71
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6