3-methoxy-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]benzamide

• ChemBase编号: 414010
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: c1(n2c(nn1)CCN(Cc1c(OCC=C)cccc1)CC2)C(NC(=O)c1cc(OC)ccc1)C
• Canonical SMILES: C=CCOc1ccccc1CN1CCn2c(CC1)nnc2C(NC(=O)c1cccc(c1)OC)C
• InChI: InChI=1S/C26H31N5O3/c1-4-16-34-23-11-6-5-8-21(23)18-30-13-12-24-28-29-25(31(24)15-14-30)19(2)27-26(32)20-9-7-10-22(17-20)33-3/h4-11,17,19H,1,12-16,18H2,2-3H3,(H,27,32)
• InChIKey: RWPZDQFOMMOZGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-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]benzamide
• IUPAC传统名: 3-methoxy-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]benzamide
• 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-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.544371
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6037244
• LogD (pH = 7.4): 2.3073497
• Log P: 2.7791517
• 摩尔折射率: 133.8361 cm^3
• 极化性: 50.285942 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.14
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8