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

• ChemBase编号: 501796
• 分子式: C24H27N5O4
• 平均质量: 449.50228
• 单一同位素质量: 449.20630437
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H27N5O4/c1-31-19-5-3-18(4-6-19)24(30)25-10-8-22-26-27-23-9-11-28(12-13-29(22)23)15-17-2-7-20-21(14-17)33-16-32-20/h2-7,14H,8-13,15-16H2,1H3,(H,25,30)
• InChIKey: XOHSULLYPSEYKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.072066
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8618741
• LogD (pH = 7.4): 0.88636965
• Log P: 1.4970552
• 摩尔折射率: 124.1826 cm^3
• 极化性: 46.817894 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: 0.79
• LOG S: -3.92
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6