5-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 777874
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(=O)n(c2c(o1)ccc(C(=O)N1C(CN(c3c(OC)cccc3)CC1)C)c2)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1ccc2c(c1)n(C)c(=O)o2
• InChI: InChI=1S/C21H23N3O4/c1-14-13-23(16-6-4-5-7-18(16)27-3)10-11-24(14)20(25)15-8-9-19-17(12-15)22(2)21(26)28-19/h4-9,12,14H,10-11,13H2,1-3H3
• InChIKey: DOHJMONMUTUAFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 5-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
• 别名: 5-{[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]carbonyl}-3-methyl-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4904702
• LogD (pH = 7.4): 2.4908242
• Log P: 2.4908288
• 摩尔折射率: 105.6825 cm^3
• 极化性: 39.73332 Å^3
• 极化表面积: 62.32 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: 0
• Log P: 1.21
• LOG S: -3.01
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 3