N-cyclopentyl-2,2-dimethyl-N-[(4-methylphenyl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 638471
• 分子式: C19H27NO
• 平均质量: 285.42378
• 单一同位素质量: 285.20926449
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C)C2CCCC2)C(C1)(C)C
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)C1CC1(C)C)C1CCCC1
• InChI: InChI=1S/C19H27NO/c1-14-8-10-15(11-9-14)13-20(16-6-4-5-7-16)18(21)17-12-19(17,2)3/h8-11,16-17H,4-7,12-13H2,1-3H3
• InChIKey: NTENXDMAQWAZKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2,2-dimethyl-N-[(4-methylphenyl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: N-cyclopentyl-2,2-dimethyl-N-[(4-methylphenyl)methyl]cyclopropane-1-carboxamide
• 别名: N-cyclopentyl-2,2-dimethyl-N-(4-methylbenzyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.3765206
• LogD (pH = 7.4): 4.3765225
• Log P: 4.3765225
• 摩尔折射率: 86.7492 cm^3
• 极化性: 33.959652 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 4.39
• LOG S: -5.03
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4