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

• ChemBase编号: 531100
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CCC(CN2C(=O)CCC2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1CCC(CC1)CN1CCCC1=O)C
• InChI: InChI=1S/C23H29N3O4/c1-16-20(24-22(30-16)18-5-7-19(8-6-18)23(28)29-2)15-25-12-9-17(10-13-25)14-26-11-3-4-21(26)27/h5-8,17H,3-4,9-15H2,1-2H3
• InChIKey: DFXQRKKRJFKVNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-methyl-4-({4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}methyl)-1,3-oxazol-2-yl]benzoate
• IUPAC传统名: methyl 4-[5-methyl-4-({4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}methyl)-1,3-oxazol-2-yl]benzoate
• 别名: methyl 4-[5-methyl-4-({4-[(2-oxo-1-pyrrolidinyl)methyl]-1-piperidinyl}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): -0.11723453
• LogD (pH = 7.4): 1.6002702
• Log P: 2.1071186
• 摩尔折射率: 124.5001 cm^3
• 极化性: 44.307922 Å^3
• 极化表面积: 75.88 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: 0
• Log P: 2.06
• LOG S: -2.81
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6