N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(dimethyl-1,2-oxazol-4-yl)acetamide

• ChemBase编号: 441477
• 分子式: C24H25ClN2O5
• 平均质量: 456.9187
• 单一同位素质量: 456.14519959
• SMILES: c1(c(onc1C)C)CC(=O)NCC1Oc2c(cc(c3c(ccc(c3)OC)OC)cc2Cl)C1
• Canonical SMILES: COc1ccc(c(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)Cc1c(C)noc1C)OC
• InChI: InChI=1S/C24H25ClN2O5/c1-13-19(14(2)32-27-13)11-23(28)26-12-18-8-16-7-15(9-21(25)24(16)31-18)20-10-17(29-3)5-6-22(20)30-4/h5-7,9-10,18H,8,11-12H2,1-4H3,(H,26,28)
• InChIKey: HTTRNFFLLIWEEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(dimethyl-1,2-oxazol-4-yl)acetamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(dimethyl-1,2-oxazol-4-yl)acetamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,5-dimethyl-4-isoxazolyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.124746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4027896
• LogD (pH = 7.4): 3.4028366
• Log P: 3.402837
• 摩尔折射率: 121.6671 cm^3
• 极化性: 47.66995 Å^3
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.51
• LOG S: -6.54
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 5