N-{[4-(dimethylamino)oxan-4-yl]methyl}-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 447539
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: C(=O)(NCC1(N(C)C)CCOCC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CN(C1(CCOCC1)CNC(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C20H32N2O3/c1-19(2,24)10-9-16-5-7-17(8-6-16)18(23)21-15-20(22(3)4)11-13-25-14-12-20/h5-8,24H,9-15H2,1-4H3,(H,21,23)
• InChIKey: ACBUWJOWEGSXDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-4-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.966966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6364467
• LogD (pH = 7.4): -0.0955827
• Log P: 1.6141933
• 摩尔折射率: 101.6462 cm^3
• 极化性: 39.130367 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.03
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7