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

• ChemBase编号: 442325
• 分子式: C28H37N5O3
• 平均质量: 491.62508
• 单一同位素质量: 491.28964007
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(OCc2ccccc2)cc1)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)OCc1ccccc1)CC(C)C
• InChI: InChI=1S/C28H37N5O3/c1-21(2)17-25(29-27(34)20-35-3)28-31-30-26-13-14-32(15-16-33(26)28)18-22-9-11-24(12-10-22)36-19-23-7-5-4-6-8-23/h4-12,21,25H,13-20H2,1-3H3,(H,29,34)
• InChIKey: UDDBUPJPIMJNPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.531288
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.72517926
• LogD (pH = 7.4): 2.4848864
• Log P: 3.1558604
• 摩尔折射率: 142.2793 cm^3
• 极化性: 54.43927 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.72
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 9