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

• ChemBase编号: 332721
• 分子式: C27H36N6O2
• 平均质量: 476.61374
• 单一同位素质量: 476.28997442
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(N(CC)CC)cc1)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: CCN(c1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(NC(=O)COc1ccccc1)C)CC
• InChI: InChI=1S/C27H36N6O2/c1-4-32(5-2)23-13-11-22(12-14-23)19-31-16-15-25-29-30-27(33(25)18-17-31)21(3)28-26(34)20-35-24-9-7-6-8-10-24/h6-14,21H,4-5,15-20H2,1-3H3,(H,28,34)
• InChIKey: NZHSZIZFTNUXFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[4-(diethylamino)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-2-phenoxyacetamide
• IUPAC传统名: N-[1-(7-{[4-(diethylamino)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-2-phenoxyacetamide
• 别名: N-(1-{7-[4-(diethylamino)benzyl]-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: 12.499045
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.022402523
• LogD (pH = 7.4): 2.1331732
• Log P: 2.8476334
• 摩尔折射率: 140.9644 cm^3
• 极化性: 53.050545 Å^3
• 极化表面积: 75.52 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: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.91
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 7