1-(methoxymethyl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}cyclobutane-1-carboxamide

• ChemBase编号: 566526
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: C1(C(=O)NCC2(c3ccc(cc3)OC)CCCC2)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCC1(CCCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H29NO3/c1-23-15-20(12-5-13-20)18(22)21-14-19(10-3-4-11-19)16-6-8-17(24-2)9-7-16/h6-9H,3-5,10-15H2,1-2H3,(H,21,22)
• InChIKey: FQGPFURTBSNNCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.673982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.35997
• LogD (pH = 7.4): 3.3599703
• Log P: 3.3599703
• 摩尔折射率: 94.49 cm^3
• 极化性: 37.225365 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.2
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 7