N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 538156
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: n1c(c(sc1C)CNC(=O)C1(COC)CCC1)CC
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1sc(nc1CC)C
• InChI: InChI=1S/C14H22N2O2S/c1-4-11-12(19-10(2)16-11)8-15-13(17)14(9-18-3)6-5-7-14/h4-9H2,1-3H3,(H,15,17)
• InChIKey: FWKHDSBNHFLHEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8054317
• LogD (pH = 7.4): 1.806781
• Log P: 1.8067983
• 摩尔折射率: 75.6539 cm^3
• 极化性: 29.394999 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.84
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6