2-[(1-methyl-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-yl)methyl]benzonitrile

• ChemBase编号: 487007
• 分子式: C18H15N3O2
• 平均质量: 305.3306
• 单一同位素质量: 305.11642674
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1CN1CC(=O)N(c2c(C1=O)cccc2)C
• InChI: InChI=1S/C18H15N3O2/c1-20-16-9-5-4-8-15(16)18(23)21(12-17(20)22)11-14-7-3-2-6-13(14)10-19/h2-9H,11-12H2,1H3
• InChIKey: VIHNLMDXKVZQRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-yl)methyl]benzonitrile
• IUPAC传统名: 2-[(1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)methyl]benzonitrile
• 别名: 2-[(1-methyl-2,5-dioxo-1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-yl)methyl]benzonitrile

理论计算性质

JChem

• LogD (pH = 7.4): 1.654913
• Log P: 1.654913
• 摩尔折射率: 86.6838 cm^3
• 极化性: 32.41629 Å^3
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.654913

Provided by Chembridge

• Log P: 0.6
• LOG S: -2.2
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0