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

• ChemBase编号: 369891
• 分子式: C23H30FN5O3
• 平均质量: 443.5144032
• 单一同位素质量: 443.23326807
• SMILES: c1(n2c(nn1)CCN(C(=O)Cc1c(F)cccc1)CC2)C(NC(=O)C1COCC1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)C(=O)Cc1ccccc1F)NC(=O)C1COCC1)C
• InChI: InChI=1S/C23H30FN5O3/c1-15(2)21(25-23(31)17-8-12-32-14-17)22-27-26-19-7-9-28(10-11-29(19)22)20(30)13-16-5-3-4-6-18(16)24/h3-6,15,17,21H,7-14H2,1-2H3,(H,25,31)
• InChIKey: MPLXRBUJVYGQGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.0083696
• Log P: 1.0083729
• 摩尔折射率: 118.6647 cm^3
• 极化性: 44.85741 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.562239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0083215

Provided by Chembridge

• Log P: 1.39
• LOG S: -4.2
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1