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

• ChemBase编号: 347525
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)CC)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)CC)CC(C)C
• InChI: InChI=1S/C23H35N5O2/c1-5-18-6-8-19(9-7-18)15-27-11-10-21-25-26-23(28(21)13-12-27)20(14-17(2)3)24-22(29)16-30-4/h6-9,17,20H,5,10-16H2,1-4H3,(H,24,29)
• InChIKey: MIIFBBWZSATLIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.61185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.077917755
• LogD (pH = 7.4): 1.8424728
• Log P: 2.5470488
• 摩尔折射率: 120.8457 cm^3
• 极化性: 45.937557 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.61
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6