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

• ChemBase编号: 379178
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: c1(n2c(nn1)CCN(Cc1c3c(ccc1)cccc3)CC2)C(NC(=O)COC)C(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cccc2c1cccc2)C(C)C
• InChI: InChI=1S/C24H31N5O2/c1-17(2)23(25-22(30)16-31-3)24-27-26-21-11-12-28(13-14-29(21)24)15-19-9-6-8-18-7-4-5-10-20(18)19/h4-10,17,23H,11-16H2,1-3H3,(H,25,30)
• InChIKey: GIKOHBGOYMCUHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.586469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18475685
• LogD (pH = 7.4): 1.5698793
• Log P: 2.2119205
• 摩尔折射率: 122.9757 cm^3
• 极化性: 47.99816 Å^3
• 极化表面积: 72.28 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: 1.7
• LOG S: -3.11
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5