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

• ChemBase编号: 405353
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(CC2)CC(CC)CC
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(nn2)CCNC(=O)COc1ccccc1)CC
• InChI: InChI=1S/C22H33N5O2/c1-3-18(4-2)16-26-13-11-21-25-24-20(27(21)15-14-26)10-12-23-22(28)17-29-19-8-6-5-7-9-19/h5-9,18H,3-4,10-17H2,1-2H3,(H,23,28)
• InChIKey: STPRACOHMCBWDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(2-ethylbutyl)-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-{2-[7-(2-ethylbutyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-phenoxyacetamide
• 别名: N-{2-[7-(2-ethylbutyl)-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: 14.883475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0979894
• LogD (pH = 7.4): 0.49541157
• Log P: 2.1031895
• 摩尔折射率: 115.5777 cm^3
• 极化性: 44.163174 Å^3
• 极化表面积: 72.28 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: 1.75
• LOG S: -3.61
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8