(3S)-1-ethyl-4-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperazin-2-one

• ChemBase编号: 652392
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)CN1[C@H](C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)Cc1nc(oc1C)c1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O5/c1-5-22-6-7-23(12(2)20(22)24)10-15-13(3)28-19(21-15)14-8-16(25-4)18-17(9-14)26-11-27-18/h8-9,12H,5-7,10-11H2,1-4H3/t12-/m0/s1
• InChIKey: BPFFIUZWDSYYRD-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-ethyl-4-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperazin-2-one
• IUPAC传统名: (3S)-1-ethyl-4-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperazin-2-one
• 别名: (3S)-1-ethyl-4-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1765869
• LogD (pH = 7.4): 1.4943247
• Log P: 1.5003397
• 摩尔折射率: 112.243 cm^3
• 极化性: 40.102863 Å^3
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.97
• LOG S: -0.81
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 3