3-(3-hydroxy-3-methylbutyl)-N-[3-(morpholin-4-yl)-3-oxopropyl]benzamide

• ChemBase编号: 323616
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C(=O)(N1CCOCC1)CCNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(N1CCOCC1)CCNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H28N2O4/c1-19(2,24)8-6-15-4-3-5-16(14-15)18(23)20-9-7-17(22)21-10-12-25-13-11-21/h3-5,14,24H,6-13H2,1-2H3,(H,20,23)
• InChIKey: LDMKCJFLDBJESQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[3-(morpholin-4-yl)-3-oxopropyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[3-(morpholin-4-yl)-3-oxopropyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[3-(4-morpholinyl)-3-oxopropyl]benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.884535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.84749883
• LogD (pH = 7.4): 0.8474991
• Log P: 0.8474991
• 摩尔折射率: 96.7361 cm^3
• 极化性: 36.993374 Å^3
• 极化表面积: 78.87 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: 0.99
• LOG S: -2.59
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7