methyl 4-[({2-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-oxopyrrolidin-2-yl]ethyl}amino)methyl]benzoate

• ChemBase编号: 410787
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1CC1COc2c(O1)cccc2
• InChI: InChI=1S/C24H28N2O5/c1-29-24(28)18-8-6-17(7-9-18)14-25-13-12-19-10-11-23(27)26(19)15-20-16-30-21-4-2-3-5-22(21)31-20/h2-9,19-20,25H,10-16H2,1H3
• InChIKey: PGEHFXFNVBFVTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({2-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-oxopyrrolidin-2-yl]ethyl}amino)methyl]benzoate
• IUPAC传统名: methyl 4-[({2-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-oxopyrrolidin-2-yl]ethyl}amino)methyl]benzoate
• 别名: methyl 4-[({2-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-oxo-2-pyrrolidinyl]ethyl}amino)methyl]benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.65557015
• LogD (pH = 7.4): 0.51269394
• Log P: 2.5019608
• 摩尔折射率: 115.7691 cm^3
• 极化性: 45.393738 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.73
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8