N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 709769
• 分子式: C19H21NO5
• 平均质量: 343.37374
• 单一同位素质量: 343.14197278
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C19H21NO5/c21-15-11-17(25-16-4-2-1-3-14(15)16)18(22)20-13-5-8-24-19(12-13)6-9-23-10-7-19/h1-4,11,13H,5-10,12H2,(H,20,22)
• InChIKey: SLDLZBNTARYGCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-oxochromene-2-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.936766
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.55998135
• LogD (pH = 7.4): 0.5599813
• Log P: 0.5599814
• 摩尔折射率: 92.1529 cm^3
• 极化性: 35.198246 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.79
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 2