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

• ChemBase编号: 748163
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(Cc2nonc2C)C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1Cc1nonc1C
• InChI: InChI=1S/C19H24N4O4/c1-13-17(22-27-21-13)12-23-16(7-8-18(23)24)9-10-20-11-14-3-5-15(6-4-14)19(25)26-2/h3-6,16,20H,7-12H2,1-2H3
• InChIKey: BYZLPDITFPDCQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• 别名: methyl 4-{[(2-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-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): -2.5040286
• LogD (pH = 7.4): -1.3357577
• Log P: 0.6535007
• 摩尔折射率: 100.105 cm^3
• 极化性: 38.002132 Å^3
• 极化表面积: 97.56 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: 7
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.27
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8