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

• ChemBase编号: 581563
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(CC2)CCC(c1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)CCC(c1ccccc1)C
• InChI: InChI=1S/C26H33N5O2/c1-20(21-6-4-3-5-7-21)13-16-30-17-14-25-29-28-24(31(25)19-18-30)12-15-27-26(32)22-8-10-23(33-2)11-9-22/h3-11,20H,12-19H2,1-2H3,(H,27,32)
• InChIKey: JOUUTJAPTLROPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.072067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15556116
• LogD (pH = 7.4): 1.5391719
• Log P: 2.8940706
• 摩尔折射率: 132.3203 cm^3
• 极化性: 49.776806 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.21
• LOG S: -5.6
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8