N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-phenoxyfuran-2-carboxamide

• ChemBase编号: 410978
• 分子式: C20H23NO5
• 平均质量: 357.40032
• 单一同位素质量: 357.15762284
• SMILES: c1(C(=O)NC2CC3(OCC2)CCOCC3)oc(cc1)Oc1ccccc1
• Canonical SMILES: O=C(c1ccc(o1)Oc1ccccc1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C20H23NO5/c22-19(17-6-7-18(26-17)25-16-4-2-1-3-5-16)21-15-8-11-24-20(14-15)9-12-23-13-10-20/h1-7,15H,8-14H2,(H,21,22)
• InChIKey: DKDFJAFLZYCIKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-phenoxyfuran-2-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-phenoxyfuran-2-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-5-phenoxy-2-furamide

理论计算性质

JChem

• Acid pKa: 13.979496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.543528
• LogD (pH = 7.4): 1.5435278
• Log P: 1.543528
• 摩尔折射率: 94.7587 cm^3
• 极化性: 36.898697 Å^3
• 极化表面积: 69.93 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: 1
• Log P: 2.79
• LOG S: -4.7
• 极化表面积: 69.93 Å^2
• 可自由旋转的化学键: 4