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

• ChemBase编号: 537952
• 分子式: C22H22ClNO6
• 平均质量: 431.86618
• 单一同位素质量: 431.11356511
• SMILES: c12c(cc(cc1c1ccc(C(=O)OC)cc1)Cl)CC(O2)CNC(=O)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)NCC1Oc2c(C1)cc(cc2c1ccc(cc1)C(=O)OC)Cl
• InChI: InChI=1S/C22H22ClNO6/c1-28-20(26)8-7-19(25)24-12-17-10-15-9-16(23)11-18(21(15)30-17)13-3-5-14(6-4-13)22(27)29-2/h3-6,9,11,17H,7-8,10,12H2,1-2H3,(H,24,25)
• InChIKey: OISQJMZLFZGLRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.652807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1625967
• LogD (pH = 7.4): 3.1625967
• Log P: 3.1625967
• 摩尔折射率: 110.5233 cm^3
• 极化性: 44.23533 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 9

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.47
• LOG S: -6.49
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 7