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

• ChemBase编号: 464116
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1cc(c(cc1)OC)OC)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H31N5O4/c1-32-20-7-5-19(6-8-20)25(31)26-12-10-23-27-28-24-11-13-29(14-15-30(23)24)17-18-4-9-21(33-2)22(16-18)34-3/h4-9,16H,10-15,17H2,1-3H3,(H,26,31)
• InChIKey: IBXBOKWCQPGAHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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-(3,4-dimethoxybenzyl)-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): -0.8052223
• LogD (pH = 7.4): 0.9438923
• Log P: 1.5584792
• 摩尔折射率: 131.3421 cm^3
• 极化性: 49.379612 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.89
• LOG S: -4.15
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6