2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 718626
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(CN(Cc2nocc2)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1nocc1
• InChI: InChI=1S/C19H27N3O4/c1-24-18-9-15(10-19(11-18)25-2)12-22-6-5-21(14-17(22)3-7-23)13-16-4-8-26-20-16/h4,8-11,17,23H,3,5-7,12-14H2,1-2H3
• InChIKey: IGSYNDJCZDPODP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3,5-dimethoxybenzyl)-4-(3-isoxazolylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7056489
• LogD (pH = 7.4): 0.813244
• Log P: 1.0465348
• 摩尔折射率: 99.9375 cm^3
• 极化性: 38.62264 Å^3
• 极化表面积: 71.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.76
• LOG S: -0.36
• 极化表面积: 71.2 Å^2
• 可自由旋转的化学键: 6