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

• ChemBase编号: 366730
• 分子式: C19H21ClFN5O3
• 平均质量: 421.8531432
• 单一同位素质量: 421.13169546
• SMILES: n12c(nnc1CCN(C(=O)c1c(c(Cl)ccc1)F)CC2)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCc1nnc2n1CCN(CC2)C(=O)c1cccc(c1F)Cl
• InChI: InChI=1S/C19H21ClFN5O3/c20-14-3-1-2-13(17(14)21)19(28)25-6-4-15-23-24-16(26(15)8-7-25)10-22-18(27)12-5-9-29-11-12/h1-3,12H,4-11H2,(H,22,27)
• InChIKey: WVBJFYWCIVPNKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3-chloro-2-fluorobenzoyl)-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-(3-chloro-2-fluorobenzoyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}oxolane-3-carboxamide
• 别名: N-{[7-(3-chloro-2-fluorobenzoyl)-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: 12.455647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17593668
• LogD (pH = 7.4): 0.17598858
• Log P: 0.17599268
• 摩尔折射率: 105.9286 cm^3
• 极化性: 39.31026 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: -0.75
• LOG S: -4.13
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4