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

• ChemBase编号: 612458
• 分子式: C24H27ClN2O5
• 平均质量: 458.93458
• 单一同位素质量: 458.16084965
• SMILES: c12c(cc(cc2Cl)c2cc(C(=O)OC)ccc2)CC(O1)CNC(=O)C(N1CCOCC1)C
• Canonical SMILES: COC(=O)c1cccc(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)C(N1CCOCC1)C
• InChI: InChI=1S/C24H27ClN2O5/c1-15(27-6-8-31-9-7-27)23(28)26-14-20-12-19-11-18(13-21(25)22(19)32-20)16-4-3-5-17(10-16)24(29)30-2/h3-5,10-11,13,15,20H,6-9,12,14H2,1-2H3,(H,26,28)
• InChIKey: QOEQVRJIXUSKBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475449
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0594492
• LogD (pH = 7.4): 3.42619
• Log P: 3.433602
• 摩尔折射率: 121.8583 cm^3
• 极化性: 48.640854 Å^3
• 极化表面积: 77.1 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: 6
• 质子供体: 1
• Log P: 4.73
• LOG S: -4.61
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6