N-(1-{7-[(5-ethylfuran-2-yl)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: 482467
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: c1(n2c(nn1)CCN(Cc1oc(cc1)CC)CC2)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(o1)CC)CC(C)C
• InChI: InChI=1S/C21H33N5O3/c1-5-16-6-7-17(29-16)13-25-9-8-19-23-24-21(26(19)11-10-25)18(12-15(2)3)22-20(27)14-28-4/h6-7,15,18H,5,8-14H2,1-4H3,(H,22,27)
• InChIKey: ADPXJWVHERMAOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(5-ethylfuran-2-yl)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-[(5-ethylfuran-2-yl)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-[(5-ethyl-2-furyl)methyl]-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

• 极化性: 42.830147 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 12.1978855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.82181174
• LogD (pH = 7.4): 0.887046
• Log P: 1.371389
• 摩尔折射率: 113.2681 cm^3

Provided by Chembridge

• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.16