N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 645037
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(C(=O)NC(c2cc3c(OCCCO3)cc2)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC(c1ccc2c(c1)OCCCO2)C)C
• InChI: InChI=1S/C19H24N2O4/c1-12(2)9-15-11-18(25-21-15)19(22)20-13(3)14-5-6-16-17(10-14)24-8-4-7-23-16/h5-6,10-13H,4,7-9H2,1-3H3,(H,20,22)
• InChIKey: QHFFEFNPQVPUFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.585632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6097417
• LogD (pH = 7.4): 2.6097178
• Log P: 2.6097429
• 摩尔折射率: 94.5748 cm^3
• 极化性: 35.8904 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.17
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5