2-methoxy-N-{3-methyl-1-[7-(quinolin-8-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}acetamide

• ChemBase编号: 382666
• 分子式: C24H32N6O2
• 平均质量: 436.54988
• 单一同位素质量: 436.25867429
• SMILES: c1(n2c(nn1)CCN(Cc1c3ncccc3ccc1)CC2)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cccc2c1nccc2)CC(C)C
• InChI: InChI=1S/C24H32N6O2/c1-17(2)14-20(26-22(31)16-32-3)24-28-27-21-9-11-29(12-13-30(21)24)15-19-7-4-6-18-8-5-10-25-23(18)19/h4-8,10,17,20H,9,11-16H2,1-3H3,(H,26,31)
• InChIKey: KQNNUVJIKMXBQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{3-methyl-1-[7-(quinolin-8-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}acetamide
• IUPAC传统名: 2-methoxy-N-{3-methyl-1-[7-(quinolin-8-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}acetamide
• 别名: 2-methoxy-N-{3-methyl-1-[7-(8-quinolinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.600331
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5833285
• LogD (pH = 7.4): 1.1601745
• Log P: 1.7467133
• 摩尔折射率: 125.1248 cm^3
• 极化性: 48.94568 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 0.94
• LOG S: -3.26
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6