N-[4-({2-[(3-methoxyphenyl)methyl]morpholin-4-yl}methyl)phenyl]acetamide

• ChemBase编号: 633221
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(CC(OCC1)Cc1cc(OC)ccc1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C21H26N2O3/c1-16(24)22-19-8-6-17(7-9-19)14-23-10-11-26-21(15-23)13-18-4-3-5-20(12-18)25-2/h3-9,12,21H,10-11,13-15H2,1-2H3,(H,22,24)
• InChIKey: ZYWRGNFLBFTGCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({2-[(3-methoxyphenyl)methyl]morpholin-4-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({2-[(3-methoxyphenyl)methyl]morpholin-4-yl}methyl)phenyl]acetamide
• 别名: N-(4-{[2-(3-methoxybenzyl)-4-morpholinyl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1812925
• LogD (pH = 7.4): 2.6500106
• Log P: 2.8490827
• 摩尔折射率: 104.0392 cm^3
• 极化性: 39.77716 Å^3
• 极化表面积: 50.8 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: 2.91
• LOG S: -3.57
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5