N-[2-(1H-imidazol-4-yl)ethyl]-2-[4-(thiophen-2-ylmethyl)morpholin-3-yl]acetamide

• ChemBase编号: 396017
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: N1(C(CC(=O)NCCc2nc[nH]c2)COCC1)Cc1sccc1
• Canonical SMILES: O=C(CC1COCCN1Cc1cccs1)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H22N4O2S/c21-16(18-4-3-13-9-17-12-19-13)8-14-11-22-6-5-20(14)10-15-2-1-7-23-15/h1-2,7,9,12,14H,3-6,8,10-11H2,(H,17,19)(H,18,21)
• InChIKey: PLAVGIVIGVDJIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-[4-(thiophen-2-ylmethyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-[4-(thiophen-2-ylmethyl)morpholin-3-yl]acetamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-2-[4-(2-thienylmethyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.100151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.758649
• LogD (pH = 7.4): 0.46350116
• Log P: 0.7250078
• 摩尔折射率: 89.4828 cm^3
• 极化性: 34.68678 Å^3
• 极化表面积: 70.25 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: -0.37
• LOG S: -2.63
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7