2-phenoxy-N-(1-{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: 544719
• 分子式: C29H31N5O2
• 平均质量: 481.58874
• 单一同位素质量: 481.24777526
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(c2ccccc2)cc1)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1)C)COc1ccccc1
• InChI: InChI=1S/C29H31N5O2/c1-22(30-28(35)21-36-26-10-6-3-7-11-26)29-32-31-27-16-17-33(18-19-34(27)29)20-23-12-14-25(15-13-23)24-8-4-2-5-9-24/h2-15,22H,16-21H2,1H3,(H,30,35)
• InChIKey: TZESDQUYTRUWSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-(1-{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-(1-{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-{1-[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: 12.42641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1913718
• LogD (pH = 7.4): 2.957318
• Log P: 3.673199
• 摩尔折射率: 142.1748 cm^3
• 极化性: 55.516663 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: 3.35
• LOG S: -5.39
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8