N-(2-hydroxyethyl)-2-(4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}morpholin-3-yl)acetamide

• ChemBase编号: 532839
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(sc(cc1)CN1C(CC(=O)NCCO)COCC1)c1n[nH]cc1
• Canonical SMILES: OCCNC(=O)CC1COCCN1Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C16H22N4O3S/c21-7-5-17-16(22)9-12-11-23-8-6-20(12)10-13-1-2-15(24-13)14-3-4-18-19-14/h1-4,12,21H,5-11H2,(H,17,22)(H,18,19)
• InChIKey: BGQLRPBYQNJETO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-(4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}morpholin-3-yl)acetamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-(4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}morpholin-3-yl)acetamide
• 别名: N-(2-hydroxyethyl)-2-(4-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.316432
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1573796
• LogD (pH = 7.4): 0.26926532
• Log P: 0.44438383
• 摩尔折射率: 92.2662 cm^3
• 极化性: 36.66302 Å^3
• 极化表面积: 90.48 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: 5
• 质子供体: 3
• Log P: -0.58
• LOG S: -2.57
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 7