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

• ChemBase编号: 419194
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: n12c(nnc1CCN(Cc1c(ccc(c1)OC)OC)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCn2c(CC1)nnc2CNC(=O)c1ccccc1)OC
• InChI: InChI=1S/C23H27N5O3/c1-30-19-8-9-20(31-2)18(14-19)16-27-11-10-21-25-26-22(28(21)13-12-27)15-24-23(29)17-6-4-3-5-7-17/h3-9,14H,10-13,15-16H2,1-2H3,(H,24,29)
• InChIKey: IWAWMJJRHCRKOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.29
• LOG S: -3.71
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7

JChem

• LogD (pH = 5.5): -0.44919592
• LogD (pH = 7.4): 1.1604816
• Log P: 1.4791378
• 摩尔折射率: 120.1795 cm^3
• 极化性: 45.00935 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.840666
• 质子受体: 6
• 质子供体: 1