7-chloro-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 848311
• 分子式: C21H22ClNO5
• 平均质量: 403.85608
• 单一同位素质量: 403.11865049
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1oc2c(c1C)cc(cc2Cl)C)O
• InChI: InChI=1S/C21H22ClNO5/c1-12-7-17-13(2)19(28-20(17)18(22)8-12)21(25)23-10-14(24)11-27-16-6-4-5-15(9-16)26-3/h4-9,14,24H,10-11H2,1-3H3,(H,23,25)
• InChIKey: COVTVZHQSQAPCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-chloro-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• 别名: 7-chloro-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.027302
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6136177
• LogD (pH = 7.4): 3.6136174
• Log P: 3.6136177
• 摩尔折射率: 106.6168 cm^3
• 极化性: 41.9204 Å^3
• 极化表面积: 80.93 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: 5
• 质子供体: 2
• Log P: 4.2
• LOG S: -5.86
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 6