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

• ChemBase编号: 621346
• 分子式: C29H29N5O3
• 平均质量: 495.57226
• 单一同位素质量: 495.22703981
• SMILES: n12c(nnc1CCN(C(=O)c1ccc(c3ccc(cc3)C)cc1)CC2)CNC(=O)COc1ccccc1
• Canonical SMILES: O=C(COc1ccccc1)NCc1nnc2n1CCN(CC2)C(=O)c1ccc(cc1)c1ccc(cc1)C
• InChI: InChI=1S/C29H29N5O3/c1-21-7-9-22(10-8-21)23-11-13-24(14-12-23)29(36)33-16-15-26-31-32-27(34(26)18-17-33)19-30-28(35)20-37-25-5-3-2-4-6-25/h2-14H,15-20H2,1H3,(H,30,35)
• InChIKey: OORIDKYTDAUURV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[4-(4-methylphenyl)benzoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenoxyacetamide
• IUPAC传统名: N-({7-[4-(4-methylphenyl)benzoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenoxyacetamide
• 别名: N-({7-[(4'-methyl-4-biphenylyl)carbonyl]-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: 12.352106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9743958
• LogD (pH = 7.4): 2.9744468
• Log P: 2.9744518
• 摩尔折射率: 143.0512 cm^3
• 极化性: 55.03596 Å^3
• 极化表面积: 89.35 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: 2.3
• LOG S: -6.55
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7