N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-ethyl-N,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 614879
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(C(=O)N(CC2Oc3c(OC2)cccc3)C)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N(CC1COc2c(O1)cccc2)C)C
• InChI: InChI=1S/C17H20N2O4/c1-4-13-16(11(2)23-18-13)17(20)19(3)9-12-10-21-14-7-5-6-8-15(14)22-12/h5-8,12H,4,9-10H2,1-3H3
• InChIKey: PCBGCVWUJDSGQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-ethyl-N,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-ethyl-N,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-ethyl-N,5-dimethylisoxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0418644
• LogD (pH = 7.4): 2.0418713
• Log P: 2.0418715
• 摩尔折射率: 85.4565 cm^3
• 极化性: 32.149624 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: 1.33
• LOG S: -2.64
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4