2-(4-fluorophenyl)-N-[2-(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)ethyl]acetamide

• ChemBase编号: 351590
• 分子式: C26H30FN5O2
• 平均质量: 463.5471032
• 单一同位素质量: 463.23835345
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1c(OCC=C)cccc1)CC2
• Canonical SMILES: C=CCOc1ccccc1CN1CCn2c(CC1)nnc2CCNC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H30FN5O2/c1-2-17-34-23-6-4-3-5-21(23)19-31-14-12-25-30-29-24(32(25)16-15-31)11-13-28-26(33)18-20-7-9-22(27)10-8-20/h2-10H,1,11-19H2,(H,28,33)
• InChIKey: WSMGVHBOOZFZOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[2-(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)ethyl]acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[2-(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)ethyl]acetamide
• 别名: N-(2-{7-[2-(allyloxy)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-(4-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.689492
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47325274
• LogD (pH = 7.4): 2.1987293
• Log P: 2.727939
• 摩尔折射率: 131.8462 cm^3
• 极化性: 49.484447 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -4.61
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 10