N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 529884
• 分子式: C25H29NO4
• 平均质量: 407.50206
• 单一同位素质量: 407.20965841
• SMILES: c1(c2cc3c(OC(C3)CNC(=O)C3CC(OCC3)(C)C)cc2)c(C(=O)C)cccc1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCC1Cc2c(O1)ccc(c2)c1ccccc1C(=O)C
• InChI: InChI=1S/C25H29NO4/c1-16(27)21-6-4-5-7-22(21)17-8-9-23-19(12-17)13-20(30-23)15-26-24(28)18-10-11-29-25(2,3)14-18/h4-9,12,18,20H,10-11,13-15H2,1-3H3,(H,26,28)
• InChIKey: VHNGPBGDNRKTCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• 别名: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.26264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2601228
• LogD (pH = 7.4): 3.2601233
• Log P: 3.2601233
• 摩尔折射率: 116.2413 cm^3
• 极化性: 46.388992 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -5.7
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5