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

• ChemBase编号: 414126
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: C(=O)(C1(COC)CCC1)N(CCc1c(ncs1)C)C
• Canonical SMILES: COCC1(CCC1)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C14H22N2O2S/c1-11-12(19-10-15-11)5-8-16(2)13(17)14(9-18-3)6-4-7-14/h10H,4-9H2,1-3H3
• InChIKey: JKGYJMWVRNLSCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4952071
• LogD (pH = 7.4): 1.4955308
• Log P: 1.495535
• 摩尔折射率: 76.3484 cm^3
• 极化性: 29.47447 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: 1.41
• LOG S: -2.47
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6