N-(1-{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)-3-methoxybenzamide

• ChemBase编号: 386221
• 分子式: C24H26ClN5O4
• 平均质量: 483.94734
• 单一同位素质量: 483.16733202
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)C(NC(=O)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1cc2OCOc2cc1Cl)C
• InChI: InChI=1S/C24H26ClN5O4/c1-15(26-24(31)16-4-3-5-18(10-16)32-2)23-28-27-22-6-7-29(8-9-30(22)23)13-17-11-20-21(12-19(17)25)34-14-33-20/h3-5,10-12,15H,6-9,13-14H2,1-2H3,(H,26,31)
• InChIKey: ICFUVFWPMNTJDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{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)-3-methoxybenzamide
• IUPAC传统名: N-(1-{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)-3-methoxybenzamide
• 别名: N-(1-{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)-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.544371
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.25010964
• LogD (pH = 7.4): 1.9560065
• Log P: 2.4328513
• 摩尔折射率: 128.7819 cm^3
• 极化性: 48.723152 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.18
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 5