N-methyl-2-(morpholin-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 631964
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: n1c(scc1CN(C(=O)CC1NCCOC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CC1NCCOC1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C17H21N3O2S/c1-20(16(21)9-14-11-22-8-7-18-14)10-15-12-23-17(19-15)13-5-3-2-4-6-13/h2-6,12,14,18H,7-11H2,1H3
• InChIKey: IGLVKALCADXFTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(morpholin-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(morpholin-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: N-methyl-2-(3-morpholinyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79543394
• LogD (pH = 7.4): 0.9211859
• Log P: 1.4933017
• 摩尔折射率: 100.2381 cm^3
• 极化性: 35.80688 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.43
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5