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

• ChemBase编号: 663148
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1c(cc(nc1C)CCNC(=O)C1Cc2c(OCC1)cccc2)O
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H21N3O3/c1-12-20-15(11-17(22)21-12)6-8-19-18(23)14-7-9-24-16-5-3-2-4-13(16)10-14/h2-5,11,14H,6-10H2,1H3,(H,19,23)(H,20,21,22)
• InChIKey: XPBYIHZWKOWLNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.008338
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3600101
• LogD (pH = 7.4): 2.3600128
• Log P: 2.3600233
• 摩尔折射率: 90.3645 cm^3
• 极化性: 34.560886 Å^3
• 极化表面积: 84.34 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: 5
• 质子供体: 2
• Log P: 0.44
• LOG S: -1.96
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 4