1-(methoxymethyl)-N-{[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl}cyclobutane-1-carboxamide

• ChemBase编号: 638449
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: n1c(scc1CNC(=O)C1(COC)CCC1)c1cc(ccc1)C
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1csc(n1)c1cccc(c1)C
• InChI: InChI=1S/C18H22N2O2S/c1-13-5-3-6-14(9-13)16-20-15(11-23-16)10-19-17(21)18(12-22-2)7-4-8-18/h3,5-6,9,11H,4,7-8,10,12H2,1-2H3,(H,19,21)
• InChIKey: AOINGZJTZSNPBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.037368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3389425
• LogD (pH = 7.4): 3.3390503
• Log P: 3.3390517
• 摩尔折射率: 101.8313 cm^3
• 极化性: 36.042458 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: 2.97
• LOG S: -4.15
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6