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

• ChemBase编号: 608366
• 分子式: C16H20N2O2S2
• 平均质量: 336.4722
• 单一同位素质量: 336.09661989
• SMILES: n1c(scc1CN(C(=O)C1(COC)CCC1)C)c1sccc1
• Canonical SMILES: COCC1(CCC1)C(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C16H20N2O2S2/c1-18(15(19)16(11-20-2)6-4-7-16)9-12-10-22-14(17-12)13-5-3-8-21-13/h3,5,8,10H,4,6-7,9,11H2,1-2H3
• InChIKey: ZFGJRYMQMFUABW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8264282
• LogD (pH = 7.4): 2.8264542
• Log P: 2.8264544
• 摩尔折射率: 98.5767 cm^3
• 极化性: 34.820957 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 2.23
• LOG S: -3.56
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6