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

• ChemBase编号: 529829
• 分子式: C24H27ClN2O4
• 平均质量: 442.93518
• 单一同位素质量: 442.16593503
• SMILES: c12c(cc(cc1c1ccc(C(=O)OC)cc1)Cl)CC(O2)CNC(=O)C1CN(CCC1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1cc(Cl)cc2c1OC(C2)CNC(=O)C1CCCN(C1)C
• InChI: InChI=1S/C24H27ClN2O4/c1-27-9-3-4-17(14-27)23(28)26-13-20-11-18-10-19(25)12-21(22(18)31-20)15-5-7-16(8-6-15)24(29)30-2/h5-8,10,12,17,20H,3-4,9,11,13-14H2,1-2H3,(H,26,28)
• InChIKey: PICGRHHWTZQRLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.843466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5522854
• LogD (pH = 7.4): 2.05188
• Log P: 3.8343732
• 摩尔折射率: 120.4332 cm^3
• 极化性: 47.919228 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 4.96
• LOG S: -5.71
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5