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

• ChemBase编号: 438575
• 分子式: C21H25N5O5
• 平均质量: 427.4537
• 单一同位素质量: 427.18556893
• SMILES: n12c(nnc1CCN(C(=O)Cc1cc3c(OCO3)cc1)CC2)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCc1nnc2n1CCN(CC2)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N5O5/c27-20(10-14-1-2-16-17(9-14)31-13-30-16)25-5-3-18-23-24-19(26(18)7-6-25)11-22-21(28)15-4-8-29-12-15/h1-2,9,15H,3-8,10-13H2,(H,22,28)
• InChIKey: LQOQHDAOLYTZNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.975098
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.96741104
• LogD (pH = 7.4): -0.9673568
• Log P: -0.9673551
• 摩尔折射率: 110.7257 cm^3
• 极化性: 42.179787 Å^3
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.45
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 5