2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 499241
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2nocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1nocc1
• InChI: InChI=1S/C20H29N3O3/c1-15-16(2)20(25-3)5-4-17(15)12-23-9-8-22(14-19(23)6-10-24)13-18-7-11-26-21-18/h4-5,7,11,19,24H,6,8-10,12-14H2,1-3H3
• InChIKey: JWOXBXQFQGVBSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(3-isoxazolylmethyl)-1-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15906352
• LogD (pH = 7.4): 1.5943758
• Log P: 2.2310488
• 摩尔折射率: 103.5567 cm^3
• 极化性: 39.622696 Å^3
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.57
• LOG S: -1.09
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 6