N-ethyl-4-hydroxy-3-methoxy-N-(oxan-4-ylmethyl)benzamide

• ChemBase编号: 771136
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: C(=O)(N(CC1CCOCC1)CC)c1cc(c(cc1)O)OC
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)OC)O)CC1CCOCC1
• InChI: InChI=1S/C16H23NO4/c1-3-17(11-12-6-8-21-9-7-12)16(19)13-4-5-14(18)15(10-13)20-2/h4-5,10,12,18H,3,6-9,11H2,1-2H3
• InChIKey: MRHZWSRUAXIFHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-hydroxy-3-methoxy-N-(oxan-4-ylmethyl)benzamide
• IUPAC传统名: N-ethyl-4-hydroxy-3-methoxy-N-(oxan-4-ylmethyl)benzamide
• 别名: N-ethyl-4-hydroxy-3-methoxy-N-(tetrahydro-2H-pyran-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.946419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5884421
• LogD (pH = 7.4): 1.5765162
• Log P: 1.5885965
• 摩尔折射率: 81.416 cm^3
• 极化性: 30.997715 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.53
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5