methyl 2-(4-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-oxopiperazin-1-yl)acetate

• ChemBase编号: 525188
• 分子式: C16H19N3O5
• 平均质量: 333.33916
• 单一同位素质量: 333.13247072
• SMILES: n1c(oc(c1CN1CC(=O)N(CC(=O)OC)CC1)C)c1occc1
• Canonical SMILES: COC(=O)CN1CCN(CC1=O)Cc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C16H19N3O5/c1-11-12(17-16(24-11)13-4-3-7-23-13)8-18-5-6-19(14(20)9-18)10-15(21)22-2/h3-4,7H,5-6,8-10H2,1-2H3
• InChIKey: FQIYNANWZSTLRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-oxopiperazin-1-yl)acetate
• IUPAC传统名: methyl 2-(4-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-oxopiperazin-1-yl)acetate
• 别名: methyl (4-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-oxopiperazin-1-yl)acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.288942
• LogD (pH = 7.4): -0.2078096
• Log P: -0.20667067
• 摩尔折射率: 94.015 cm^3
• 极化性: 32.820522 Å^3
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.2
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 6