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

• ChemBase编号: 673230
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n12c(nnc1CCN(CC2)CC(CC)C)CNC(=O)COc1ccccc1
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(nn2)CNC(=O)COc1ccccc1)C
• InChI: InChI=1S/C20H29N5O2/c1-3-16(2)14-24-10-9-18-22-23-19(25(18)12-11-24)13-21-20(26)15-27-17-7-5-4-6-8-17/h4-8,16H,3,9-15H2,1-2H3,(H,21,26)
• InChIKey: CMBYFFNWRBFGOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.737709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6513151
• LogD (pH = 7.4): 0.03184826
• Log P: 1.4216081
• 摩尔折射率: 106.2773 cm^3
• 极化性: 40.48203 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: 1.38
• LOG S: -2.64
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7