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

• ChemBase编号: 858010
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: c1(nc(cs1)CNC(=O)C1(COC)CCC1)N1CCOCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C15H23N3O3S/c1-20-11-15(3-2-4-15)13(19)16-9-12-10-22-14(17-12)18-5-7-21-8-6-18/h10H,2-9,11H2,1H3,(H,16,19)
• InChIKey: REINDINHLIJKSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.747251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3742962
• LogD (pH = 7.4): 1.3746488
• Log P: 1.3746535
• 摩尔折射率: 84.6649 cm^3
• 极化性: 32.548447 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.24
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6