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

• ChemBase编号: 317902
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(CC1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1nc(oc1C)c1ccc(cc1)C(=O)OC)C
• InChI: InChI=1S/C21H27N3O4/c1-5-24-12-15(10-19(24)25)11-23(3)13-18-14(2)28-20(22-18)16-6-8-17(9-7-16)21(26)27-4/h6-9,15H,5,10-13H2,1-4H3
• InChIKey: SLBLQSJIEAFSTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8341829
• LogD (pH = 7.4): 0.9323558
• Log P: 1.6551172
• 摩尔折射率: 117.0079 cm^3
• 极化性: 41.354576 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.13
• LOG S: -1.63
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6