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

• ChemBase编号: 747832
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: n1c(csc1CC)CNC(=O)CC1N(Cc2oc(cc2)C)CCOC1
• Canonical SMILES: CCc1scc(n1)CNC(=O)CC1COCCN1Cc1ccc(o1)C
• InChI: InChI=1S/C18H25N3O3S/c1-3-18-20-14(12-25-18)9-19-17(22)8-15-11-23-7-6-21(15)10-16-5-4-13(2)24-16/h4-5,12,15H,3,6-11H2,1-2H3,(H,19,22)
• InChIKey: HDXXCKPVGIYDIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.881013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19545841
• LogD (pH = 7.4): 1.3540258
• Log P: 1.435785
• 摩尔折射率: 96.7553 cm^3
• 极化性: 37.39817 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: 0.99
• LOG S: -2.7
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7