3-phenyl-N-[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)ethyl]propanamide

• ChemBase编号: 533929
• 分子式: C27H33N5O2
• 平均质量: 459.58322
• 单一同位素质量: 459.26342532
• SMILES: n12c(nnc1CCN(Cc1c(OCC=C)cccc1)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: C=CCOc1ccccc1CN1CCc2n(CC1)c(nn2)C(NC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C27H33N5O2/c1-3-19-34-24-12-8-7-11-23(24)20-31-16-15-25-29-30-27(32(25)18-17-31)21(2)28-26(33)14-13-22-9-5-4-6-10-22/h3-12,21H,1,13-20H2,2H3,(H,28,33)
• InChIKey: HJCSGCIPUDGUJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-N-[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)ethyl]propanamide
• IUPAC传统名: 3-phenyl-N-[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)ethyl]propanamide
• 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}ethyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 12.982862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1861206
• LogD (pH = 7.4): 2.8897471
• Log P: 3.361557
• 摩尔折射率: 136.0253 cm^3
• 极化性: 51.67141 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: 2.5
• LOG S: -4.49
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 10