N-methyl-2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]morpholin-3-yl}-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 821786
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c1(c(nc[nH]1)C)CN1C(CC(=O)N(Cc2nccs2)C)COCC1
• Canonical SMILES: O=C(N(Cc1nccs1)C)CC1COCCN1Cc1[nH]cnc1C
• InChI: InChI=1S/C16H23N5O2S/c1-12-14(19-11-18-12)8-21-4-5-23-10-13(21)7-16(22)20(2)9-15-17-3-6-24-15/h3,6,11,13H,4-5,7-10H2,1-2H3,(H,18,19)
• InChIKey: PYYDWZYDVJOMGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]morpholin-3-yl}-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-{4-[(5-methyl-3H-imidazol-4-yl)methyl]morpholin-3-yl}-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: N-methyl-2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]-3-morpholinyl}-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.055368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.834187
• LogD (pH = 7.4): -0.5767804
• Log P: -0.49935162
• 摩尔折射率: 92.3168 cm^3
• 极化性: 35.599422 Å^3
• 极化表面积: 74.35 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: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.68
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6