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

• ChemBase编号: 437560
• 分子式: C21H25N5O2S
• 平均质量: 411.5205
• 单一同位素质量: 411.17289607
• SMILES: n12c(nnc1CCN(Cc1sccc1)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1cccs1)C)COc1ccccc1
• InChI: InChI=1S/C21H25N5O2S/c1-16(22-20(27)15-28-17-6-3-2-4-7-17)21-24-23-19-9-10-25(11-12-26(19)21)14-18-8-5-13-29-18/h2-8,13,16H,9-12,14-15H2,1H3,(H,22,27)
• InChIKey: KZFFMHZOOIZVMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-{1-[7-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}acetamide
• IUPAC传统名: 2-phenoxy-N-{1-[7-(thiophen-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}acetamide
• 别名: 2-phenoxy-N-{1-[7-(2-thienylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.320666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6449313
• LogD (pH = 7.4): 1.1282427
• Log P: 1.938855
• 摩尔折射率: 113.9285 cm^3
• 极化性: 43.215206 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.49
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7