2-(2-methoxyethyl)-6-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-1,3-benzoxazole

• ChemBase编号: 380337
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)CCOC)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C23H27N3O3/c1-16-6-4-5-7-20(16)25-11-12-26(17(2)15-25)23(27)18-8-9-19-21(14-18)29-22(24-19)10-13-28-3/h4-9,14,17H,10-13,15H2,1-3H3
• InChIKey: YQYVHHYDLUMBSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-6-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-1,3-benzoxazole
• IUPAC传统名: 2-(2-methoxyethyl)-6-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-1,3-benzoxazole
• 别名: 2-(2-methoxyethyl)-6-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]carbonyl}-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4635923
• LogD (pH = 7.4): 3.4719424
• Log P: 3.47205
• 摩尔折射率: 113.197 cm^3
• 极化性: 43.77502 Å^3
• 极化表面积: 58.81 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: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -4.48
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4