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

• ChemBase编号: 696538
• 分子式: C16H23NO2S
• 平均质量: 293.42432
• 单一同位素质量: 293.14494998
• SMILES: C(=O)(N(Cc1c(ccs1)C)C1CC1)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N(C1CC1)Cc1sccc1C
• InChI: InChI=1S/C16H23NO2S/c1-12-6-9-20-14(12)10-17(13-4-5-13)15(18)16(11-19-2)7-3-8-16/h6,9,13H,3-5,7-8,10-11H2,1-2H3
• InChIKey: RBVMMKNJUWTFFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(methoxymethyl)-N-[(3-methylthiophen-2-yl)methyl]cyclobutane-1-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(methoxymethyl)-N-[(3-methylthiophen-2-yl)methyl]cyclobutane-1-carboxamide
• 别名: N-cyclopropyl-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): 3.1761386
• LogD (pH = 7.4): 3.1761386
• Log P: 3.1761386
• 摩尔折射率: 81.0413 cm^3
• 极化性: 31.44407 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.63
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6