N-(2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]morpholin-2-yl}ethyl)thiophene-3-carboxamide

• ChemBase编号: 552037
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(c(nc[nH]1)C)CN1CC(OCC1)CCNC(=O)c1cscc1
• Canonical SMILES: O=C(c1cscc1)NCCC1OCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C16H22N4O2S/c1-12-15(19-11-18-12)9-20-5-6-22-14(8-20)2-4-17-16(21)13-3-7-23-10-13/h3,7,10-11,14H,2,4-6,8-9H2,1H3,(H,17,21)(H,18,19)
• InChIKey: CSPRWIRCOUSGOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]morpholin-2-yl}ethyl)thiophene-3-carboxamide
• IUPAC传统名: N-(2-{4-[(5-methyl-3H-imidazol-4-yl)methyl]morpholin-2-yl}ethyl)thiophene-3-carboxamide
• 别名: N-(2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]morpholin-2-yl}ethyl)thiophene-3-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 0.09
• LOG S: -3.03
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 90.8045 cm^3
• 极化性: 34.412895 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.004708
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9133204
• LogD (pH = 7.4): 0.32937974
• Log P: 0.4052494