N,2-dimethyl-2-(morpholin-4-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 634906
• 分子式: C17H23N3O2S2
• 平均质量: 365.51342
• 单一同位素质量: 365.12316899
• SMILES: n1c(scc1CN(C(=O)C(N1CCOCC1)(C)C)C)c1sccc1
• Canonical SMILES: CN(C(=O)C(N1CCOCC1)(C)C)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C17H23N3O2S2/c1-17(2,20-6-8-22-9-7-20)16(21)19(3)11-13-12-24-15(18-13)14-5-4-10-23-14/h4-5,10,12H,6-9,11H2,1-3H3
• InChIKey: SEONIFPEQATLGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-2-(morpholin-4-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: N,2-dimethyl-2-(morpholin-4-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• 别名: N,2-dimethyl-2-(4-morpholinyl)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7718105
• LogD (pH = 7.4): 2.3428802
• Log P: 2.358248
• 摩尔折射率: 107.2603 cm^3
• 极化性: 38.18598 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.01
• LOG S: -3.58
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5