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]oxane-4-carboxamide

• ChemBase编号: 409326
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: c1(n2c(nn1)CCN(Cc1c(OCC=C)cccc1)CC2)C(NC(=O)C1CCOCC1)C
• Canonical SMILES: C=CCOc1ccccc1CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CCOCC1)C
• InChI: InChI=1S/C24H33N5O3/c1-3-14-32-21-7-5-4-6-20(21)17-28-11-8-22-26-27-23(29(22)13-12-28)18(2)25-24(30)19-9-15-31-16-10-19/h3-7,18-19H,1,8-17H2,2H3,(H,25,30)
• InChIKey: IZHOBFHKCRLLJJ-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]oxane-4-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]oxane-4-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)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.789097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.67178196
• LogD (pH = 7.4): 1.0318438
• Log P: 1.5036544
• 摩尔折射率: 125.4531 cm^3
• 极化性: 47.56967 Å^3
• 极化表面积: 81.51 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: 0.03
• LOG S: -2.79
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8