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

• ChemBase编号: 320539
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(OCc2ccccc2)cc1)C(NC(=O)COC)C(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)OCc1ccccc1)C(C)C
• InChI: InChI=1S/C27H35N5O3/c1-20(2)26(28-25(33)19-34-3)27-30-29-24-13-14-31(15-16-32(24)27)17-21-9-11-23(12-10-21)35-18-22-7-5-4-6-8-22/h4-12,20,26H,13-19H2,1-3H3,(H,28,33)
• InChIKey: BANOGZARKTZRFM-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)-2-methylpropyl]-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)-2-methylpropyl]-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}-2-methylpropyl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.443116
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3585902
• LogD (pH = 7.4): 2.1182916
• Log P: 2.7892456
• 摩尔折射率: 137.6013 cm^3
• 极化性: 52.597958 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.22
• LOG S: -4.03
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8