1-(methoxymethyl)-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]cyclobutane-1-carboxamide

• ChemBase编号: 639194
• 分子式: C17H27NO2S
• 平均质量: 309.46678
• 单一同位素质量: 309.17625011
• SMILES: C(=O)(N(Cc1c(ccs1)C)CC(C)C)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N(Cc1sccc1C)CC(C)C
• InChI: InChI=1S/C17H27NO2S/c1-13(2)10-18(11-15-14(3)6-9-21-15)16(19)17(12-20-4)7-5-8-17/h6,9,13H,5,7-8,10-12H2,1-4H3
• InChIKey: PCIINDRSQAYJKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]cyclobutane-1-carboxamide
• 别名: N-isobutyl-1-(methoxymethyl)-N-[(3-methyl-2-thienyl)methyl]cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.954877
• LogD (pH = 7.4): 3.9548774
• Log P: 3.9548774
• 摩尔折射率: 87.5743 cm^3
• 极化性: 34.00668 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.69
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7