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

• ChemBase编号: 853848
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: c1(n2c(nn1)CCN(CC2)CC1CCCCC1)C(NC(=O)COC)C(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)CC1CCCCC1)C(C)C
• InChI: InChI=1S/C20H35N5O2/c1-15(2)19(21-18(26)14-27-3)20-23-22-17-9-10-24(11-12-25(17)20)13-16-7-5-4-6-8-16/h15-16,19H,4-14H2,1-3H3,(H,21,26)
• InChIKey: MROANSPKORGZFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.531968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.516717
• LogD (pH = 7.4): 0.13347888
• Log P: 1.6122539
• 摩尔折射率: 107.6579 cm^3
• 极化性: 41.22969 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: 1.28
• LOG S: -2.53
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5