1-(2-methoxyphenyl)-5-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazin-2-one

• ChemBase编号: 850936
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2c(OC)cccc2)noc2c1CCCC2
• Canonical SMILES: COc1ccccc1N1CC(C)N(CC1=O)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C20H23N3O4/c1-13-11-23(15-8-4-6-10-17(15)26-2)18(24)12-22(13)20(25)19-14-7-3-5-9-16(14)27-21-19/h4,6,8,10,13H,3,5,7,9,11-12H2,1-2H3
• InChIKey: DMKDOSUERKEOTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-5-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(2-methoxyphenyl)-5-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazin-2-one
• 别名: 1-(2-methoxyphenyl)-5-methyl-4-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.231922
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.101712
• LogD (pH = 7.4): 2.1017118
• Log P: 2.101712
• 摩尔折射率: 99.9043 cm^3
• 极化性: 37.47974 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.12
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3