2-phenoxy-N-[(7-{[4-(propan-2-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]acetamide

• ChemBase编号: 419612
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(OC(C)C)cc1)CNC(=O)COc1ccccc1
• Canonical SMILES: O=C(COc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C25H31N5O3/c1-19(2)33-22-10-8-20(9-11-22)17-29-13-12-23-27-28-24(30(23)15-14-29)16-26-25(31)18-32-21-6-4-3-5-7-21/h3-11,19H,12-18H2,1-2H3,(H,26,31)
• InChIKey: PTGWGEUDQUUFJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-[(7-{[4-(propan-2-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]acetamide
• IUPAC传统名: N-({7-[(4-isopropoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenoxyacetamide
• 别名: N-{[7-(4-isopropoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.581626
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.40983838
• LogD (pH = 7.4): 1.3562207
• Log P: 2.072921
• 摩尔折射率: 128.1753 cm^3
• 极化性: 48.906044 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: -3.9
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8