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

• ChemBase编号: 768306
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: N(C(=O)CCC(=O)N(C)C)(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(C(=O)CCC(=O)N(C)C)C1CCCC1
• InChI: InChI=1S/C22H34N2O4/c1-16(2)28-20-14-17(10-11-19(20)27-5)15-24(18-8-6-7-9-18)22(26)13-12-21(25)23(3)4/h10-11,14,16,18H,6-9,12-13,15H2,1-5H3
• InChIKey: IONZKTPIDDSVLU-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}-N,N-dimethylbutanediamide
• IUPAC传统名: N'-cyclopentyl-N'-[(3-isopropoxy-4-methoxyphenyl)methyl]-N,N-dimethylsuccinamide
• 别名: N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)-N',N'-dimethylsuccinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4195514
• LogD (pH = 7.4): 2.4195516
• Log P: 2.4195516
• 摩尔折射率: 109.8878 cm^3
• 极化性: 42.83542 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.93
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7