N-[3-(benzyloxy)phenyl]-2-(2-methoxyethyl)morpholine-4-carboxamide

• ChemBase编号: 586188
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(N1CC(OCC1)CCOC)Nc1cc(OCc2ccccc2)ccc1
• Canonical SMILES: COCCC1OCCN(C1)C(=O)Nc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C21H26N2O4/c1-25-12-10-20-15-23(11-13-26-20)21(24)22-18-8-5-9-19(14-18)27-16-17-6-3-2-4-7-17/h2-9,14,20H,10-13,15-16H2,1H3,(H,22,24)
• InChIKey: GMHQQVHFXIBVFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(benzyloxy)phenyl]-2-(2-methoxyethyl)morpholine-4-carboxamide
• IUPAC传统名: N-[3-(benzyloxy)phenyl]-2-(2-methoxyethyl)morpholine-4-carboxamide
• 别名: N-[3-(benzyloxy)phenyl]-2-(2-methoxyethyl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.975557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7458155
• LogD (pH = 7.4): 2.7458143
• Log P: 2.7458155
• 摩尔折射率: 105.1205 cm^3
• 极化性: 40.15779 Å^3
• 极化表面积: 60.03 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: 1
• Log P: 2.56
• LOG S: -4.09
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7