N-(1,4-dioxan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

• ChemBase编号: 844956
• 分子式: C14H17NO5
• 平均质量: 279.28848
• 单一同位素质量: 279.11067265
• SMILES: c1(c2c(OCCO2)ccc1)C(=O)NCC1OCCOC1
• Canonical SMILES: O=C(c1cccc2c1OCCO2)NCC1OCCOC1
• InChI: InChI=1S/C14H17NO5/c16-14(15-8-10-9-17-4-5-18-10)11-2-1-3-12-13(11)20-7-6-19-12/h1-3,10H,4-9H2,(H,15,16)
• InChIKey: NQELTNHHDHJGNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.768382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35498574
• LogD (pH = 7.4): 0.35498565
• Log P: 0.3549858
• 摩尔折射率: 70.7787 cm^3
• 极化性: 27.417559 Å^3
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -1.11
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 3