2-methoxy-N-[(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)methyl]benzamide

• ChemBase编号: 373068
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: n12c(nnc1CCN(Cc1c(OCC=C)cccc1)CC2)CNC(=O)c1c(OC)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccc1OC
• InChI: InChI=1S/C25H29N5O3/c1-3-16-33-21-10-6-4-8-19(21)18-29-13-12-23-27-28-24(30(23)15-14-29)17-26-25(31)20-9-5-7-11-22(20)32-2/h3-11H,1,12-18H2,2H3,(H,26,31)
• InChIKey: IMHOEVNXUNITMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993461
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.012251572
• LogD (pH = 7.4): 1.7048553
• Log P: 2.2103875
• 摩尔折射率: 129.3422 cm^3
• 极化性: 48.447865 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: 2.1
• LOG S: -4.0
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8