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

• ChemBase编号: 364528
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(c2ccccc2)cc1)C(NC(=O)COC)C(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1)C(C)C
• InChI: InChI=1S/C26H33N5O2/c1-19(2)25(27-24(32)18-33-3)26-29-28-23-13-14-30(15-16-31(23)26)17-20-9-11-22(12-10-20)21-7-5-4-6-8-21/h4-12,19,25H,13-18H2,1-3H3,(H,27,32)
• InChIKey: KNAQVVTZRTZOGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(2-methyl-1-{7-[(4-phenylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)acetamide
• IUPAC传统名: 2-methoxy-N-(2-methyl-1-{7-[(4-phenylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)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]-2-methylpropyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.473679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38789853
• LogD (pH = 7.4): 2.153837
• Log P: 2.8696692
• 摩尔折射率: 131.6617 cm^3
• 极化性: 51.447258 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: 2.42
• LOG S: -3.98
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6