N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

• ChemBase编号: 740523
• 分子式: C22H29NO4
• 平均质量: 371.46996
• 单一同位素质量: 371.20965841
• SMILES: c12c(c(co1)CC(=O)NC1CC3(OCC1)CCOCC3)c(cc(c2C)C)C
• Canonical SMILES: O=C(Cc1coc2c1c(C)cc(c2C)C)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C22H29NO4/c1-14-10-15(2)20-17(13-26-21(20)16(14)3)11-19(24)23-18-4-7-27-22(12-18)5-8-25-9-6-22/h10,13,18H,4-9,11-12H2,1-3H3,(H,23,24)
• InChIKey: WSNKPYNIDAPFQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.528223
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.573256
• LogD (pH = 7.4): 2.573256
• Log P: 2.573256
• 摩尔折射率: 104.8898 cm^3
• 极化性: 41.382576 Å^3
• 极化表面积: 60.7 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -5.5
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 3