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

• ChemBase编号: 544751
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: n12c(nnc1CCN(Cc1c(OCC)cccc1)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: CCOc1ccccc1CN1CCn2c(CC1)nnc2C(NC(=O)COc1ccccc1)C
• InChI: InChI=1S/C25H31N5O3/c1-3-32-22-12-8-7-9-20(22)17-29-14-13-23-27-28-25(30(23)16-15-29)19(2)26-24(31)18-33-21-10-5-4-6-11-21/h4-12,19H,3,13-18H2,1-2H3,(H,26,31)
• InChIKey: RZLBKDOCTSUOEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.254803
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.07263122
• LogD (pH = 7.4): 1.7691816
• Log P: 2.2251103
• 摩尔折射率: 128.2504 cm^3
• 极化性: 48.90624 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.75
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7