N-(1-hydroxy-2-methylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 733560
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: C(=O)(NC(CO)(C)C)C1Cc2c(OCC1)cccc2
• Canonical SMILES: OCC(NC(=O)C1CCOc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C15H21NO3/c1-15(2,10-17)16-14(18)12-7-8-19-13-6-4-3-5-11(13)9-12/h3-6,12,17H,7-10H2,1-2H3,(H,16,18)
• InChIKey: ZAOCRVNDXLWEBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.67906
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3911278
• LogD (pH = 7.4): 1.3911281
• Log P: 1.3911281
• 摩尔折射率: 73.3409 cm^3
• 极化性: 28.67773 Å^3
• 极化表面积: 58.56 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: 3
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.36
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3