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

• ChemBase编号: 778387
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: n12c(nnc1CCN(Cc1cc(Oc3ccccc3)ccc1)CC2)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCc1nnc2n1CCN(CC2)Cc1cccc(c1)Oc1ccccc1)C
• InChI: InChI=1S/C25H31N5O2/c1-3-19(2)25(31)26-17-24-28-27-23-12-13-29(14-15-30(23)24)18-20-8-7-11-22(16-20)32-21-9-5-4-6-10-21/h4-11,16,19H,3,12-15,17-18H2,1-2H3,(H,26,31)
• InChIKey: IYBXHSHJBCAGFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({7-[(3-phenoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)butanamide
• IUPAC传统名: 2-methyl-N-({7-[(3-phenoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)butanamide
• 别名: 2-methyl-N-{[7-(3-phenoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 13.353986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70326763
• LogD (pH = 7.4): 2.462256
• Log P: 3.1286838
• 摩尔折射率: 126.6258 cm^3
• 极化性: 48.283768 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.45
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7