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

• ChemBase编号: 336253
• 分子式: C23H33N5O4
• 平均质量: 443.53922
• 单一同位素质量: 443.25325456
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(OCCO3)cc1)CC2)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCCO2)CC(C)C
• InChI: InChI=1S/C23H33N5O4/c1-16(2)12-18(24-22(29)15-30-3)23-26-25-21-6-7-27(8-9-28(21)23)14-17-4-5-19-20(13-17)32-11-10-31-19/h4-5,13,16,18H,6-12,14-15H2,1-3H3,(H,24,29)
• InChIKey: FBBCZNZOAJZECK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.450321
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2165631
• LogD (pH = 7.4): 0.52368087
• Log P: 1.1021912
• 摩尔折射率: 122.1609 cm^3
• 极化性: 46.671715 Å^3
• 极化表面积: 90.74 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 8
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.94
• 极化表面积: 90.74 Å^2