N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}propanamide

• ChemBase编号: 653778
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: N(C(=O)CC)(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1
• Canonical SMILES: CCC(=O)N(C1CCCC1)Cc1ccc(c(c1)OC(C)C)OC
• InChI: InChI=1S/C19H29NO3/c1-5-19(21)20(16-8-6-7-9-16)13-15-10-11-17(22-4)18(12-15)23-14(2)3/h10-12,14,16H,5-9,13H2,1-4H3
• InChIKey: SUMVNVKFJWJELP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}propanamide
• IUPAC传统名: N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]propanamide
• 别名: N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.654815
• LogD (pH = 7.4): 3.6548152
• Log P: 3.6548152
• 摩尔折射率: 92.0058 cm^3
• 极化性: 36.095963 Å^3
• 极化表面积: 38.77 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: 0
• Log P: 3.46
• LOG S: -3.29
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4