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

• ChemBase编号: 354346
• 分子式: C24H27N5O5
• 平均质量: 465.50168
• 单一同位素质量: 465.20121899
• SMILES: n12c(nnc1CCN(Cc1cc3c(c(c1)OC)OCO3)CC2)CNC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)NCc1nnc2n1CCN(CC2)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C24H27N5O5/c1-31-18-6-4-3-5-17(18)24(30)25-13-22-27-26-21-7-8-28(9-10-29(21)22)14-16-11-19(32-2)23-20(12-16)33-15-34-23/h3-6,11-12H,7-10,13-15H2,1-2H3,(H,25,30)
• InChIKey: UBANXQSPUJYPDF-UHFFFAOYSA-N

名称和登记号

名称

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

JChem

• LogD (pH = 7.4): 0.5704907
• Log P: 1.1023712
• 摩尔折射率: 125.9464 cm^3
• 极化性: 47.524128 Å^3
• 极化表面积: 99.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.993461
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.1559657

Provided by Chembridge

• Log P: 0.97
• LOG S: -3.27
• 极化表面积: 99.97 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 9
• 质子供体: 1