2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]acetamide

• ChemBase编号: 325196
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c1(sc(nc1C)C)CC(=O)NCC(c1oc(cc1)C)N1CCOCC1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCC(c1ccc(o1)C)N1CCOCC1
• InChI: InChI=1S/C18H25N3O3S/c1-12-4-5-16(24-12)15(21-6-8-23-9-7-21)11-19-18(22)10-17-13(2)20-14(3)25-17/h4-5,15H,6-11H2,1-3H3,(H,19,22)
• InChIKey: XGYLAZOTISVTAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.069319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4912349
• LogD (pH = 7.4): 0.90858555
• Log P: 0.91758686
• 摩尔折射率: 97.0262 cm^3
• 极化性: 37.31809 Å^3
• 极化表面积: 67.6 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: 0.6
• LOG S: -2.36
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6