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

• ChemBase编号: 385327
• 分子式: C25H26FN5O3
• 平均质量: 463.5040432
• 单一同位素质量: 463.20196794
• SMILES: n12c(nnc1CCN(C(=O)c1ccc(c3ccc(cc3)F)cc1)CC2)CNC(=O)C1COCC1
• Canonical SMILES: Fc1ccc(cc1)c1ccc(cc1)C(=O)N1CCn2c(CC1)nnc2CNC(=O)C1CCOC1
• InChI: InChI=1S/C25H26FN5O3/c26-21-7-5-18(6-8-21)17-1-3-19(4-2-17)25(33)30-11-9-22-28-29-23(31(22)13-12-30)15-27-24(32)20-10-14-34-16-20/h1-8,20H,9-16H2,(H,27,32)
• InChIKey: WVGFQYVBACEFHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[4-(4-fluorophenyl)benzoyl]-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-[4-(4-fluorophenyl)benzoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)oxolane-3-carboxamide
• 别名: N-({7-[(4'-fluoro-4-biphenylyl)carbonyl]-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: 12.8854065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2191173
• LogD (pH = 7.4): 1.2191714
• Log P: 1.2191733
• 摩尔折射率: 126.26 cm^3
• 极化性: 48.160442 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 0.33
• LOG S: -5.26
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5