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]furan-2-carboxamide

• ChemBase编号: 458654
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1(n2c(nn1)CCN(Cc1c(OCC=C)cccc1)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: C=CCOc1ccccc1CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)C
• InChI: InChI=1S/C23H27N5O3/c1-3-14-30-19-8-5-4-7-18(19)16-27-11-10-21-25-26-22(28(21)13-12-27)17(2)24-23(29)20-9-6-15-31-20/h3-9,15,17H,1,10-14,16H2,2H3,(H,24,29)
• InChIKey: KSNOEPJIKHGJPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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]furan-2-carboxamide
• IUPAC传统名: 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]furan-2-carboxamide
• 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)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.987584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17835666
• LogD (pH = 7.4): 1.5252683
• Log P: 1.9970697
• 摩尔折射率: 119.7638 cm^3
• 极化性: 44.653336 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.5
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8