N-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 397991
• 分子式: C16H14F2N4O4
• 平均质量: 364.3035664
• 单一同位素质量: 364.09831139
• SMILES: c12c(=O)[nH]cnc1CCN(C(=O)Nc1c3OC(Oc3ccc1)(F)F)CC2
• Canonical SMILES: O=C(N1CCc2c(CC1)nc[nH]c2=O)Nc1cccc2c1OC(O2)(F)F
• InChI: InChI=1S/C16H14F2N4O4/c17-16(18)25-12-3-1-2-11(13(12)26-16)21-15(24)22-6-4-9-10(5-7-22)19-8-20-14(9)23/h1-3,8H,4-7H2,(H,21,24)(H,19,20,23)
• InChIKey: KVWNIKUTYGYMPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 9.370976
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4386156
• LogD (pH = 7.4): 1.4345833
• Log P: 1.4386752
• 摩尔折射率: 84.6795 cm^3
• 极化性: 31.670895 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.62
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 1