methyl 3-(7-chloro-2-{[(4-acetamidophenyl)formamido]methyl}-2,3-dihydro-1-benzofuran-5-yl)benzoate

• ChemBase编号: 408730
• 分子式: C26H23ClN2O5
• 平均质量: 478.92422
• 单一同位素质量: 478.12954953
• SMILES: c12c(cc(cc2Cl)c2cc(C(=O)OC)ccc2)CC(O1)CNC(=O)c1ccc(NC(=O)C)cc1
• Canonical SMILES: COC(=O)c1cccc(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C26H23ClN2O5/c1-15(30)29-21-8-6-16(7-9-21)25(31)28-14-22-12-20-11-19(13-23(27)24(20)34-22)17-4-3-5-18(10-17)26(32)33-2/h3-11,13,22H,12,14H2,1-2H3,(H,28,31)(H,29,30)
• InChIKey: CSBHDTXWPHOGFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(7-chloro-2-{[(4-acetamidophenyl)formamido]methyl}-2,3-dihydro-1-benzofuran-5-yl)benzoate
• IUPAC传统名: methyl 3-(7-chloro-2-{[(4-acetamidophenyl)formamido]methyl}-2,3-dihydro-1-benzofuran-5-yl)benzoate
• 别名: methyl 3-[2-({[4-(acetylamino)benzoyl]amino}methyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate

理论计算性质

JChem

• Acid pKa: 13.731533
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2837243
• LogD (pH = 7.4): 4.2837243
• Log P: 4.283725
• 摩尔折射率: 130.3944 cm^3
• 极化性: 50.354675 Å^3
• 极化表面积: 93.73 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: 4.95
• LOG S: -8.07
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 6