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

• ChemBase编号: 395970
• 分子式: C24H28FN5O3
• 平均质量: 453.5092232
• 单一同位素质量: 453.217618
• SMILES: c1(n2c(nn1)CCN(Cc1c(ccc(c1)OC)F)CC2)C(NC(=O)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1cc(OC)ccc1F)C
• InChI: InChI=1S/C24H28FN5O3/c1-16(26-24(31)17-5-4-6-19(13-17)32-2)23-28-27-22-9-10-29(11-12-30(22)23)15-18-14-20(33-3)7-8-21(18)25/h4-8,13-14,16H,9-12,15H2,1-3H3,(H,26,31)
• InChIKey: XIQGDFOJDAXNQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2-fluoro-5-methoxyphenyl)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-[(2-fluoro-5-methoxyphenyl)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-(2-fluoro-5-methoxybenzyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.021355951
• LogD (pH = 7.4): 1.6929142
• Log P: 2.190604
• 摩尔折射率: 124.8898 cm^3
• 极化性: 46.54009 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 1.99
• LOG S: -4.33
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5