2-phenoxy-N-(2-{7-[(4-phenylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)acetamide

• ChemBase编号: 461182
• 分子式: C29H31N5O2
• 平均质量: 481.58874
• 单一同位素质量: 481.24777526
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(CC2)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(COc1ccccc1)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H31N5O2/c35-29(22-36-26-9-5-2-6-10-26)30-17-15-27-31-32-28-16-18-33(19-20-34(27)28)21-23-11-13-25(14-12-23)24-7-3-1-4-8-24/h1-14H,15-22H2,(H,30,35)
• InChIKey: SYYMDNNSOOTEJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-(2-{7-[(4-phenylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)acetamide
• IUPAC传统名: 2-phenoxy-N-(2-{7-[(4-phenylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)acetamide
• 别名: N-{2-[7-(4-biphenylylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 14.886866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7993094
• LogD (pH = 7.4): 2.5705452
• Log P: 3.3414476
• 摩尔折射率: 142.3803 cm^3
• 极化性: 55.517834 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 2.88
• LOG S: -5.44
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9