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

• ChemBase编号: 863853
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: N1(CC(=O)NCc2sccc2)CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)CC(=O)NCc1cccs1
• InChI: InChI=1S/C19H24N2O3S/c1-23-16-5-2-4-15(10-16)11-17-13-21(7-8-24-17)14-19(22)20-12-18-6-3-9-25-18/h2-6,9-10,17H,7-8,11-14H2,1H3,(H,20,22)
• InChIKey: OJPZFFLCMAVRMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.104539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1671376
• LogD (pH = 7.4): 2.414694
• Log P: 2.4189703
• 摩尔折射率: 98.8696 cm^3
• 极化性: 38.449966 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.92
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7