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

• ChemBase编号: 347009
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: c1(n2c(nn1)CCN(Cc1cc(Oc3ccccc3)ccc1)CC2)C(NC(=O)CC)C(C)C
• Canonical SMILES: CCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cccc(c1)Oc1ccccc1)C(C)C
• InChI: InChI=1S/C26H33N5O2/c1-4-24(32)27-25(19(2)3)26-29-28-23-13-14-30(15-16-31(23)26)18-20-9-8-12-22(17-20)33-21-10-6-5-7-11-21/h5-12,17,19,25H,4,13-16,18H2,1-3H3,(H,27,32)
• InChIKey: CEIUOCYOFCNLKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.954749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2183931
• LogD (pH = 7.4): 2.970102
• Log P: 3.5973883
• 摩尔折射率: 130.9398 cm^3
• 极化性: 50.126 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: 3.26
• LOG S: -4.61
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6