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

• ChemBase编号: 664639
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: n12c(nnc1CCN(Cc1cc3c(c(c(o3)C)c3ccccc3)cc1OC)CC2)CNC(=O)C
• Canonical SMILES: COc1cc2c(cc1CN1CCn3c(CC1)nnc3CNC(=O)C)oc(c2c1ccccc1)C
• InChI: InChI=1S/C26H29N5O3/c1-17-26(19-7-5-4-6-8-19)21-14-22(33-3)20(13-23(21)34-17)16-30-10-9-24-28-29-25(15-27-18(2)32)31(24)12-11-30/h4-8,13-14H,9-12,15-16H2,1-3H3,(H,27,32)
• InChIKey: DOBXSOMBMXLDQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.175703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2710964
• LogD (pH = 7.4): 1.3934141
• Log P: 1.7885447
• 摩尔折射率: 132.1728 cm^3
• 极化性: 52.046574 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.97
• LOG S: -4.3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5