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

• ChemBase编号: 375723
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C22H27N3O4/c1-15-19(13-24-11-12-25(20(26)14-24)18-5-3-4-6-18)23-21(29-15)16-7-9-17(10-8-16)22(27)28-2/h7-10,18H,3-6,11-14H2,1-2H3
• InChIKey: FWKMOLYVEBHDTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[(4-cyclopentyl-3-oxopiperazin-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl}benzoate
• IUPAC传统名: methyl 4-{4-[(4-cyclopentyl-3-oxopiperazin-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl}benzoate
• 别名: methyl 4-{4-[(4-cyclopentyl-3-oxo-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): 2.2712064
• LogD (pH = 7.4): 2.4642727
• Log P: 2.467384
• 摩尔折射率: 119.2089 cm^3
• 极化性: 42.469234 Å^3
• 极化表面积: 75.88 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: 6
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.17
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5