4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-N,N-dimethylmorpholine-2-carboxamide

• ChemBase编号: 346548
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C1(C(=O)N(C)C)CN(Cc2ccc(CCC(O)(C)C)cc2)CCO1
• Canonical SMILES: O=C(C1OCCN(C1)Cc1ccc(cc1)CCC(O)(C)C)N(C)C
• InChI: InChI=1S/C19H30N2O3/c1-19(2,23)10-9-15-5-7-16(8-6-15)13-21-11-12-24-17(14-21)18(22)20(3)4/h5-8,17,23H,9-14H2,1-4H3
• InChIKey: YHQYERWVXQTDSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-N,N-dimethylmorpholine-2-carboxamide
• IUPAC传统名: 4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-N,N-dimethylmorpholine-2-carboxamide
• 别名: 4-[4-(3-hydroxy-3-methylbutyl)benzyl]-N,N-dimethyl-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.3839035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.094536334
• LogD (pH = 7.4): 1.5167214
• Log P: 1.689523
• 摩尔折射率: 96.3496 cm^3
• 极化性: 37.50414 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.36
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6