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

• ChemBase编号: 595296
• 分子式: C21H19ClN2O3
• 平均质量: 382.84016
• 单一同位素质量: 382.10842016
• SMILES: c1(C(=O)NCC2Oc3c(cc(cc3c3ccc(cc3)Cl)C)C2)c(nco1)C
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1ccc(cc1)Cl)CNC(=O)c1ocnc1C
• InChI: InChI=1S/C21H19ClN2O3/c1-12-7-15-9-17(10-23-21(25)19-13(2)24-11-26-19)27-20(15)18(8-12)14-3-5-16(22)6-4-14/h3-8,11,17H,9-10H2,1-2H3,(H,23,25)
• InChIKey: YDARNTGANPNMFW-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}-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.060886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5492213
• LogD (pH = 7.4): 3.5492132
• Log P: 3.5492215
• 摩尔折射率: 103.7257 cm^3
• 极化性: 40.549526 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 4.39
• LOG S: -6.76
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4