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

• ChemBase编号: 856080
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: n1c(nc(cc1O)O)CCNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCc1nc(O)cc(n1)O
• InChI: InChI=1S/C17H19N3O4/c21-15-10-16(22)20-14(19-15)5-7-18-17(23)12-6-8-24-13-4-2-1-3-11(13)9-12/h1-4,10,12H,5-9H2,(H,18,23)(H2,19,20,21,22)
• InChIKey: IDBGYSNWUCKJGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.491087
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.5062194
• LogD (pH = 7.4): 2.5061858
• Log P: 2.50622
• 摩尔折射率: 88.0674 cm^3
• 极化性: 33.434937 Å^3
• 极化表面积: 104.57 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: 3
• Log P: -0.2
• LOG S: -2.74
• 极化表面积: 104.57 Å^2
• 可自由旋转的化学键: 4