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

• ChemBase编号: 426516
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: n12c(nnc1CCN(Cc1c(cc(cc1)OC)O)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCc2n(CC1)c(nn2)C(NC(=O)COc1ccccc1)C
• InChI: InChI=1S/C24H29N5O4/c1-17(25-23(31)16-33-19-6-4-3-5-7-19)24-27-26-22-10-11-28(12-13-29(22)24)15-18-8-9-20(32-2)14-21(18)30/h3-9,14,17,30H,10-13,15-16H2,1-2H3,(H,25,31)
• InChIKey: XMAAEGHWVIRMBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2-hydroxy-4-methoxyphenyl)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-hydroxy-4-methoxyphenyl)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-hydroxy-4-methoxybenzyl)-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: 8.019086
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1779135
• LogD (pH = 7.4): 0.5462985
• Log P: 0.9492154
• 摩尔折射率: 125.4827 cm^3
• 极化性: 47.68508 Å^3
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.84
• LOG S: -3.09
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 7