2-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)acetic acid

• ChemBase编号: 707848
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(C(N2CCN(Cc3cc4c(OCO4)cc3)CC2)C(=O)O)c(onc1C)C
• Canonical SMILES: OC(=O)C(c1c(C)noc1C)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O5/c1-12-17(13(2)27-20-12)18(19(23)24)22-7-5-21(6-8-22)10-14-3-4-15-16(9-14)26-11-25-15/h3-4,9,18H,5-8,10-11H2,1-2H3,(H,23,24)
• InChIKey: TWELPAPUIYKPLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)acetic acid
• IUPAC传统名: [4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl](dimethyl-1,2-oxazol-4-yl)acetic acid
• 别名: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl](3,5-dimethylisoxazol-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.8826175
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0335745
• LogD (pH = 7.4): -1.4736983
• Log P: -1.0442597
• 摩尔折射率: 98.0434 cm^3
• 极化性: 37.67675 Å^3
• 极化表面积: 88.27 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: 8
• 质子供体: 1
• Log P: 1.29
• LOG S: -5.09
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 5