N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 465368
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(C(=O)N(C(c2cc3c(OCCO3)cc2)C)C)noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N(C(c1ccc2c(c1)OCCO2)C)C)C
• InChI: InChI=1S/C19H24N2O4/c1-12(2)9-15-11-16(20-25-15)19(22)21(4)13(3)14-5-6-17-18(10-14)24-8-7-23-17/h5-6,10-13H,7-9H2,1-4H3
• InChIKey: FZZFMAINWATBSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-isobutyl-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.129486
• LogD (pH = 7.4): 3.129486
• Log P: 3.129486
• 摩尔折射率: 94.8119 cm^3
• 极化性: 35.892467 Å^3
• 极化表面积: 64.8 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: 0
• Log P: 3.25
• LOG S: -4.49
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5