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

• ChemBase编号: 464713
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(Cc1c(c(c(cc1)OC)C)C)CC2
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCc2n(CC1)c(nn2)CCNC(=O)COc1ccccc1
• InChI: InChI=1S/C26H33N5O3/c1-19-20(2)23(33-3)10-9-21(19)17-30-14-12-25-29-28-24(31(25)16-15-30)11-13-27-26(32)18-34-22-7-5-4-6-8-22/h4-10H,11-18H2,1-3H3,(H,27,32)
• InChIKey: IXOAKYFIVLZVBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(4-methoxy-2,3-dimethylphenyl)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-(2-{7-[(4-methoxy-2,3-dimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide
• 别名: N-{2-[7-(4-methoxy-2,3-dimethylbenzyl)-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: 14.910479
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.12840466
• LogD (pH = 7.4): 1.8888079
• Log P: 2.5633936
• 摩尔折射率: 133.7897 cm^3
• 极化性: 50.595276 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: 1.81
• LOG S: -4.27
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8