2-methyl-4-{[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}phenol

• ChemBase编号: 392457
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(nc2c(o1)ccc(c2)C)N1CCN(Cc2cc(c(cc2)O)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)N1CCN(CC1)Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C20H23N3O2/c1-14-3-6-19-17(11-14)21-20(25-19)23-9-7-22(8-10-23)13-16-4-5-18(24)15(2)12-16/h3-6,11-12,24H,7-10,13H2,1-2H3
• InChIKey: MYFWUYAWCFTEFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}phenol
• IUPAC传统名: 2-methyl-4-{[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}phenol
• 别名: 2-methyl-4-{[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.85142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4999876
• LogD (pH = 7.4): 4.098092
• Log P: 4.4070296
• 摩尔折射率: 99.351 cm^3
• 极化性: 38.69965 Å^3
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -2.99
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 3