1-(methoxymethyl)-N-{1-[(3-methylphenyl)methyl]cyclopropyl}cyclobutane-1-carboxamide

• ChemBase编号: 846081
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: C1(NC(=O)C2(COC)CCC2)(CC1)Cc1cc(ccc1)C
• Canonical SMILES: COCC1(CCC1)C(=O)NC1(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C18H25NO2/c1-14-5-3-6-15(11-14)12-18(9-10-18)19-16(20)17(13-21-2)7-4-8-17/h3,5-6,11H,4,7-10,12-13H2,1-2H3,(H,19,20)
• InChIKey: RXWPMRFBBCOJRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-{1-[(3-methylphenyl)methyl]cyclopropyl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-{1-[(3-methylphenyl)methyl]cyclopropyl}cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[1-(3-methylbenzyl)cyclopropyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.687193
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.252011
• LogD (pH = 7.4): 3.2520113
• Log P: 3.2520113
• 摩尔折射率: 83.8993 cm^3
• 极化性: 32.792427 Å^3
• 极化表面积: 38.33 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: 1
• Log P: 2.44
• LOG S: -3.38
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6