2-methoxy-N-{[7-({4-[methyl(phenyl)amino]phenyl}methyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide

• ChemBase编号: 365583
• 分子式: C29H32N6O2
• 平均质量: 496.60338
• 单一同位素质量: 496.25867429
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(N(c2ccccc2)C)cc1)CNC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)N(c1ccccc1)C
• InChI: InChI=1S/C29H32N6O2/c1-33(23-8-4-3-5-9-23)24-14-12-22(13-15-24)21-34-17-16-27-31-32-28(35(27)19-18-34)20-30-29(36)25-10-6-7-11-26(25)37-2/h3-15H,16-21H2,1-2H3,(H,30,36)
• InChIKey: FOKYFTDRVNSKGY-UHFFFAOYSA-N

名称和登记号

名称

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

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): 0.78091955
• LogD (pH = 7.4): 2.5504642
• Log P: 3.3004107
• 摩尔折射率: 147.0992 cm^3
• 极化性: 55.05972 Å^3
• 极化表面积: 75.52 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: 6
• 质子供体: 1
• Log P: 3.34
• LOG S: -6.3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 7