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

• ChemBase编号: 838395
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: c1(nc(cs1)CNC(=O)C1(COC)CCC1)N1CCCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C15H23N3O2S/c1-20-11-15(5-4-6-15)13(19)16-9-12-10-21-14(17-12)18-7-2-3-8-18/h10H,2-9,11H2,1H3,(H,16,19)
• InChIKey: HALGSGODOZRSLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.84436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9985727
• LogD (pH = 7.4): 1.9989464
• Log P: 1.9989514
• 摩尔折射率: 83.1314 cm^3
• 极化性: 31.817822 Å^3
• 极化表面积: 54.46 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: -0.16
• LOG S: -2.63
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6