N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide

• ChemBase编号: 766226
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: C(=O)(N(C(C1Oc2c(OC1)cccc2)C)C)Cc1onc(c1)C
• Canonical SMILES: O=C(N(C(C1COc2c(O1)cccc2)C)C)Cc1onc(c1)C
• InChI: InChI=1S/C17H20N2O4/c1-11-8-13(23-18-11)9-17(20)19(3)12(2)16-10-21-14-6-4-5-7-15(14)22-16/h4-8,12,16H,9-10H2,1-3H3
• InChIKey: IDLSKCAJAOAQTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-N-methyl-2-(3-methyl-5-isoxazolyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.458511
• LogD (pH = 7.4): 1.4585158
• Log P: 1.4585158
• 摩尔折射率: 84.0276 cm^3
• 极化性: 32.426075 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.75
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4