4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 709034
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C1(=O)c2c(N(C(=O)CN1C/C=C(/CCC=C(C)C)\C)C)cccc2
• Canonical SMILES: C/C(=C\CN1CC(=O)N(c2c(C1=O)cccc2)C)/CCC=C(C)C
• InChI: InChI=1S/C20H26N2O2/c1-15(2)8-7-9-16(3)12-13-22-14-19(23)21(4)18-11-6-5-10-17(18)20(22)24/h5-6,8,10-12H,7,9,13-14H2,1-4H3/b16-12+
• InChIKey: SQRVUALEKBLFEJ-FOWTUZBSSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• 别名: 4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.095304
• LogD (pH = 7.4): 3.095304
• Log P: 3.095304
• 摩尔折射率: 99.2704 cm^3
• 极化性: 37.086693 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.4
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5