N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 748089
• 分子式: C19H25NO5
• 平均质量: 347.4055
• 单一同位素质量: 347.17327291
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(c1c(C)oc2c1C(=O)CCC2)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C19H25NO5/c1-12-16(17-14(21)3-2-4-15(17)25-12)18(22)20-13-5-8-24-19(11-13)6-9-23-10-7-19/h13H,2-11H2,1H3,(H,20,22)
• InChIKey: WVDWLBMVJSWJBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9771805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30548236
• LogD (pH = 7.4): 0.30548233
• Log P: 0.30548245
• 摩尔折射率: 92.837 cm^3
• 极化性: 35.06504 Å^3
• 极化表面积: 77.77 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: 1.04
• LOG S: -4.07
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 2