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

• ChemBase编号: 336585
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)C)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)C)C)COc1ccccc1
• InChI: InChI=1S/C24H29N5O2/c1-18-8-10-20(11-9-18)16-28-13-12-22-26-27-24(29(22)15-14-28)19(2)25-23(30)17-31-21-6-4-3-5-7-21/h3-11,19H,12-17H2,1-2H3,(H,25,30)
• InChIKey: NHKRLBWZHJZZIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-methylphenyl)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-[(4-methylphenyl)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-(4-methylbenzyl)-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: 12.477693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06890106
• LogD (pH = 7.4): 1.8336104
• Log P: 2.539395
• 摩尔折射率: 122.0798 cm^3
• 极化性: 46.30921 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -4.07
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7