methyl 4-(4-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

• ChemBase编号: 562801
• 分子式: C22H23N3O5
• 平均质量: 409.43512
• 单一同位素质量: 409.16377085
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1CCN(CC1)C(=O)c1ccco1)C
• InChI: InChI=1S/C22H23N3O5/c1-15-18(23-20(30-15)16-5-7-17(8-6-16)22(27)28-2)14-24-9-11-25(12-10-24)21(26)19-4-3-13-29-19/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: QRZORTGVMOTPIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(4-{[4-(2-furoyl)-1-piperazinyl]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): 1.8555052
• LogD (pH = 7.4): 2.1488712
• Log P: 2.1542494
• 摩尔折射率: 120.4472 cm^3
• 极化性: 42.106167 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: 2.23
• LOG S: -3.4
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 5