N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 317712
• 分子式: C24H28ClNO3
• 平均质量: 413.93702
• 单一同位素质量: 413.17577144
• SMILES: c12c(cc(cc1c1ccc(cc1)Cl)C)CC(O2)CNC(=O)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCC1Cc2c(O1)c(cc(c2)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H28ClNO3/c1-15-10-18-12-20(14-26-23(27)17-8-9-28-24(2,3)13-17)29-22(18)21(11-15)16-4-6-19(25)7-5-16/h4-7,10-11,17,20H,8-9,12-14H2,1-3H3,(H,26,27)
• InChIKey: MLBNGXALAOWYKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• 别名: N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.344079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8199415
• LogD (pH = 7.4): 4.819942
• Log P: 4.819942
• 摩尔折射率: 115.6845 cm^3
• 极化性: 46.27458 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 4.97
• LOG S: -6.84
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4