N-[(6-hydroxypyrimidin-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 478127
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: C(=O)(NCc1cc(ncn1)O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1ncnc(c1)O
• InChI: InChI=1S/C16H17N3O3/c20-15-8-13(18-10-19-15)9-17-16(21)12-5-6-22-14-4-2-1-3-11(14)7-12/h1-4,8,10,12H,5-7,9H2,(H,17,21)(H,18,19,20)
• InChIKey: PMLKGBIJMLZHEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.677508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5574034
• LogD (pH = 7.4): 1.5573826
• Log P: 1.5574052
• 摩尔折射率: 81.0407 cm^3
• 极化性: 30.96115 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.5
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 3