N-[3-methyl-1-(7-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide

• ChemBase编号: 393733
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c1(n2c(nn1)CCN(Cc1c(OCC=C)cccc1)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: C=CCOc1ccccc1CN1CCn2c(CC1)nnc2C(NC(=O)C)CC(C)C
• InChI: InChI=1S/C23H33N5O2/c1-5-14-30-21-9-7-6-8-19(21)16-27-11-10-22-25-26-23(28(22)13-12-27)20(15-17(2)3)24-18(4)29/h5-9,17,20H,1,10-16H2,2-4H3,(H,24,29)
• InChIKey: JZDPBWRAGOUJGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(7-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide
• IUPAC传统名: N-[3-methyl-1-(7-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide
• 别名: N-(1-{7-[2-(allyloxy)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.954186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16155103
• LogD (pH = 7.4): 1.8651083
• Log P: 2.3367589
• 摩尔折射率: 120.376 cm^3
• 极化性: 45.75674 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.62
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8