4-(3-hydroxy-3-methylbutyl)-N-[(4-phenylmorpholin-2-yl)methyl]benzamide

• ChemBase编号: 862872
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(CC(OCC1)CNC(=O)c1ccc(cc1)CCC(O)(C)C)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCC1OCCN(C1)c1ccccc1
• InChI: InChI=1S/C23H30N2O3/c1-23(2,27)13-12-18-8-10-19(11-9-18)22(26)24-16-21-17-25(14-15-28-21)20-6-4-3-5-7-20/h3-11,21,27H,12-17H2,1-2H3,(H,24,26)
• InChIKey: QSOVFJOMZHQWJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[(4-phenylmorpholin-2-yl)methyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[(4-phenylmorpholin-2-yl)methyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[(4-phenyl-2-morpholinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.9602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.461585
• LogD (pH = 7.4): 3.4616249
• Log P: 3.4616253
• 摩尔折射率: 112.5243 cm^3
• 极化性: 42.814514 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: 3
• 质子供体: 2
• Log P: 2.45
• LOG S: -4.08
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7