N-(1-{7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-methoxypropanamide

• ChemBase编号: 370466
• 分子式: C20H26ClN5O4
• 平均质量: 435.90454
• 单一同位素质量: 435.16733202
• SMILES: n12c(nnc1CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cc2OCOc2cc1Cl)C
• InChI: InChI=1S/C20H26ClN5O4/c1-13(22-19(27)4-8-28-2)20-24-23-18-3-5-25(6-7-26(18)20)11-14-9-16-17(10-15(14)21)30-12-29-16/h9-10,13H,3-8,11-12H2,1-2H3,(H,22,27)
• InChIKey: IVOYWWUTXBQTFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.42241
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3835026
• LogD (pH = 7.4): 0.32238886
• Log P: 0.7992394
• 摩尔折射率: 112.801 cm^3
• 极化性: 43.08516 Å^3
• 极化表面积: 90.74 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: 8
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.41
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6