N-(2-{7-[(6-chloro-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)-4-methoxybenzamide

• ChemBase编号: 863028
• 分子式: C24H26ClN5O4
• 平均质量: 483.94734
• 单一同位素质量: 483.16733202
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C24H26ClN5O4/c1-32-18-4-2-16(3-5-18)24(31)26-8-6-22-27-28-23-7-9-29(10-11-30(22)23)14-17-12-20-21(13-19(17)25)34-15-33-20/h2-5,12-13H,6-11,14-15H2,1H3,(H,26,31)
• InChIKey: DGRDNCQOKXHYID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(6-chloro-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)-4-methoxybenzamide
• IUPAC传统名: N-(2-{7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-4-methoxybenzamide
• 别名: N-(2-{7-[(6-chloro-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)-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): -0.11650033
• LogD (pH = 7.4): 1.5994092
• Log P: 2.1011
• 摩尔折射率: 128.9874 cm^3
• 极化性: 48.72374 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: 1.58
• LOG S: -4.33
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6