methyl 4-({[2-(1-butyl-5-oxopyrrolidin-2-yl)ethyl]amino}methyl)benzoate

• ChemBase编号: 318934
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)CCCC
• Canonical SMILES: CCCCN1C(CCNCc2ccc(cc2)C(=O)OC)CCC1=O
• InChI: InChI=1S/C19H28N2O3/c1-3-4-13-21-17(9-10-18(21)22)11-12-20-14-15-5-7-16(8-6-15)19(23)24-2/h5-8,17,20H,3-4,9-14H2,1-2H3
• InChIKey: ZZNMYQCUQZMZFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.70629174
• LogD (pH = 7.4): 0.4619719
• Log P: 2.4512393
• 摩尔折射率: 94.9261 cm^3
• 极化性: 37.005493 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -2.76
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7