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

• ChemBase编号: 754934
• 分子式: C23H23ClN2O5
• 平均质量: 442.89212
• 单一同位素质量: 442.12954953
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4c(ccc(c4)OC)OC)cc3Cl)C2)c(onc1C)C
• Canonical SMILES: COc1ccc(c(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1c(C)noc1C)OC
• InChI: InChI=1S/C23H23ClN2O5/c1-12-21(13(2)31-26-12)23(27)25-11-17-8-15-7-14(9-19(24)22(15)30-17)18-10-16(28-3)5-6-20(18)29-4/h5-7,9-10,17H,8,11H2,1-4H3,(H,25,27)
• InChIKey: OLXQZZIQDGNZMR-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}-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,5-dimethyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.30837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4226623
• LogD (pH = 7.4): 3.422671
• Log P: 3.4226718
• 摩尔折射率: 117.6157 cm^3
• 极化性: 45.6297 Å^3
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.75
• LOG S: -6.76
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 4