N-(1-{7-[2-(4-acetylphenoxy)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-2-(dimethylamino)acetamide

• ChemBase编号: 523084
• 分子式: C25H36N6O4
• 平均质量: 484.59114
• 单一同位素质量: 484.27980366
• SMILES: c1(n2c(nn1)CCN(C(=O)COc1ccc(C(=O)C)cc1)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)COc1ccc(cc1)C(=O)C)NC(=O)CN(C)C)C
• InChI: InChI=1S/C25H36N6O4/c1-17(2)14-21(26-23(33)15-29(4)5)25-28-27-22-10-11-30(12-13-31(22)25)24(34)16-35-20-8-6-19(7-9-20)18(3)32/h6-9,17,21H,10-16H2,1-5H3,(H,26,33)
• InChIKey: IKRDQEIIQBLTAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[2-(4-acetylphenoxy)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-2-(dimethylamino)acetamide
• IUPAC传统名: N-(1-{7-[2-(4-acetylphenoxy)acetyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-2-(dimethylamino)acetamide
• 别名: N~1~-(1-{7-[(4-acetylphenoxy)acetyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 12.635059
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.760567
• LogD (pH = 7.4): -0.12285648
• Log P: 0.23165102
• 摩尔折射率: 134.2026 cm^3
• 极化性: 51.13448 Å^3
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.69
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 8