1-[3-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 763883
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H26N4O3/c1-3-4-8-16-18(25)21(2)12-13-22(16)17(24)10-11-23-15-9-6-5-7-14(15)20-19(23)26/h5-7,9,16H,3-4,8,10-13H2,1-2H3,(H,20,26)
• InChIKey: NZAFOGUDGOOUNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-[3-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]-3H-1,3-benzodiazol-2-one
• 别名: 1-[3-(2-butyl-4-methyl-3-oxo-1-piperazinyl)-3-oxopropyl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.913384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4731061
• LogD (pH = 7.4): 1.4731048
• Log P: 1.4731061
• 摩尔折射率: 99.4614 cm^3
• 极化性: 37.57379 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.27
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 6