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

• ChemBase编号: 326616
• 分子式: C29H31N5O2
• 平均质量: 481.58874
• 单一同位素质量: 481.24777526
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(c2c(C)cccc2)cc1)CNC(=O)COc1ccccc1
• Canonical SMILES: O=C(NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1C)COc1ccccc1
• InChI: InChI=1S/C29H31N5O2/c1-22-7-5-6-10-26(22)24-13-11-23(12-14-24)20-33-16-15-27-31-32-28(34(27)18-17-33)19-30-29(35)21-36-25-8-3-2-4-9-25/h2-14H,15-21H2,1H3,(H,30,35)
• InChIKey: CDTMEZMLMOTLLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{[4-(2-methylphenyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-2-phenoxyacetamide
• IUPAC传统名: N-[(7-{[4-(2-methylphenyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-2-phenoxyacetamide
• 别名: N-({7-[(2'-methyl-4-biphenylyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.6096115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.080512
• LogD (pH = 7.4): 2.851329
• Log P: 3.617856
• 摩尔折射率: 142.7221 cm^3
• 极化性: 55.437176 Å^3
• 极化表面积: 72.28 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: 3.24
• LOG S: -5.25
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8