2-[4-(1,3-benzoxazol-2-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 522782
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: c1(nc2c(o1)cccc2)N1CC(N(Cc2c(c(c(cc2)OC)C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)c1nc2c(o1)cccc2
• InChI: InChI=1S/C23H29N3O3/c1-16-17(2)21(28-3)9-8-18(16)14-25-11-12-26(15-19(25)10-13-27)23-24-20-6-4-5-7-22(20)29-23/h4-9,19,27H,10-15H2,1-3H3
• InChIKey: IWOXRYMXOCFCGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6692839
• LogD (pH = 7.4): 3.4082122
• Log P: 3.9825482
• 摩尔折射率: 114.6612 cm^3
• 极化性: 44.91061 Å^3
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.36
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 6