3-methyl-5-(4-methylpiperazine-1-carbonyl)-1-(2-phenylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 376799
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(=O)n(c2c(n1C)cc(C(=O)N1CCN(CC1)C)cc2)CCc1ccccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccc2c(c1)n(C)c(=O)n2CCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-23-12-14-25(15-13-23)21(27)18-8-9-19-20(16-18)24(2)22(28)26(19)11-10-17-6-4-3-5-7-17/h3-9,16H,10-15H2,1-2H3
• InChIKey: IUFAEBGAXBUSMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(4-methylpiperazine-1-carbonyl)-1-(2-phenylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 3-methyl-5-(4-methylpiperazine-1-carbonyl)-1-(2-phenylethyl)-1,3-benzodiazol-2-one
• 别名: 3-methyl-5-[(4-methylpiperazin-1-yl)carbonyl]-1-(2-phenylethyl)-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0642989
• LogD (pH = 7.4): 2.2940435
• Log P: 2.3936546
• 摩尔折射率: 110.5161 cm^3
• 极化性: 41.711895 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.65
• 极化表面积: 50.48 Å^2
• 可自由旋转的化学键: 4