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

• ChemBase编号: 765854
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c1(C(N2CCOCC2)CNC(=O)CCc2c(ncs2)C)oc(cc1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCC(c1ccc(o1)C)N1CCOCC1
• InChI: InChI=1S/C18H25N3O3S/c1-13-3-4-16(24-13)15(21-7-9-23-10-8-21)11-19-18(22)6-5-17-14(2)20-12-25-17/h3-4,12,15H,5-11H2,1-2H3,(H,19,22)
• InChIKey: GWFMXMCFGLECQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.091972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7812672
• LogD (pH = 7.4): 1.228989
• Log P: 1.2390908
• 摩尔折射率: 97.3405 cm^3
• 极化性: 37.397213 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.25
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7