N-(2-{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}ethyl)-2,4-dimethylbenzamide

• ChemBase编号: 359918
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: n12c(nnc1CCNC(=O)c1c(cc(cc1)C)C)CCN(Cc1cc3c(c(c1)OC)OCO3)CC2
• Canonical SMILES: COc1cc(CN2CCn3c(CC2)nnc3CCNC(=O)c2ccc(cc2C)C)cc2c1OCO2
• InChI: InChI=1S/C26H31N5O4/c1-17-4-5-20(18(2)12-17)26(32)27-8-6-23-28-29-24-7-9-30(10-11-31(23)24)15-19-13-21(33-3)25-22(14-19)34-16-35-25/h4-5,12-14H,6-11,15-16H2,1-3H3,(H,27,32)
• InChIKey: ZYAWVHNLTJONLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{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}ethyl)-2,4-dimethylbenzamide
• IUPAC传统名: N-(2-{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}ethyl)-2,4-dimethylbenzamide
• 别名: N-(2-{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}ethyl)-2,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.561927
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.26270792
• LogD (pH = 7.4): 1.9899447
• Log P: 2.523898
• 摩尔折射率: 134.265 cm^3
• 极化性: 50.343403 Å^3
• 极化表面积: 90.74 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: 8
• 质子供体: 1
• Log P: 1.24
• LOG S: -4.76
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6