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

• ChemBase编号: 845193
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)CN1C(C(=O)NCC1)(C)C
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)CN1CCNC(=O)C1(C)C)C
• InChI: InChI=1S/C19H23N3O5/c1-11-13(9-22-6-5-20-18(23)19(22,2)3)21-17(27-11)12-7-14(24-4)16-15(8-12)25-10-26-16/h7-8H,5-6,9-10H2,1-4H3,(H,20,23)
• InChIKey: DBXBZOVFXCXPCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.548556
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.98898125
• LogD (pH = 7.4): 1.3455087
• Log P: 1.3526216
• 摩尔折射率: 107.311 cm^3
• 极化性: 38.268665 Å^3
• 极化表面积: 86.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.24
• LOG S: -1.4
• 极化表面积: 86.06 Å^2
• 可自由旋转的化学键: 3