N,N-bis(1,3-oxazol-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 685406
• 分子式: C17H15N3O5
• 平均质量: 341.3181
• 单一同位素质量: 341.1011706
• SMILES: C1(C(=O)N(Cc2ncoc2)Cc2ncoc2)Oc2c(OC1)cccc2
• Canonical SMILES: O=C(N(Cc1cocn1)Cc1cocn1)C1COc2c(O1)cccc2
• InChI: InChI=1S/C17H15N3O5/c21-17(16-9-24-14-3-1-2-4-15(14)25-16)20(5-12-7-22-10-18-12)6-13-8-23-11-19-13/h1-4,7-8,10-11,16H,5-6,9H2
• InChIKey: QQJSLOYHNIGDSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(1,3-oxazol-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N,N-bis(1,3-oxazol-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N,N-bis(1,3-oxazol-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.5931
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.31239823
• LogD (pH = 7.4): 0.31239742
• Log P: 0.31240025
• 摩尔折射率: 84.0605 cm^3
• 极化性: 32.63081 Å^3
• 极化表面积: 90.83 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: 7
• 质子供体: 0
• Log P: -0.08
• LOG S: -2.93
• 极化表面积: 90.83 Å^2
• 可自由旋转的化学键: 5