N-{[7-(2H-1,3-benzodioxole-5-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-fluorobenzamide

• ChemBase编号: 494595
• 分子式: C22H20FN5O4
• 平均质量: 437.4237032
• 单一同位素质量: 437.14993237
• SMILES: n12c(nnc1CCN(C(=O)c1cc3c(OCO3)cc1)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H20FN5O4/c23-16-3-1-2-14(10-16)21(29)24-12-20-26-25-19-6-7-27(8-9-28(19)20)22(30)15-4-5-17-18(11-15)32-13-31-17/h1-5,10-11H,6-9,12-13H2,(H,24,29)
• InChIKey: BSFUFLWWPAEOKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.137266
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.91695523
• LogD (pH = 7.4): 0.91701055
• Log P: 0.9170113
• 摩尔折射率: 113.5655 cm^3
• 极化性: 41.857903 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.19
• LOG S: -4.97
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 4