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

• ChemBase编号: 332200
• 分子式: C22H35NO3
• 平均质量: 361.5182
• 单一同位素质量: 361.26169399
• SMILES: C(=O)(N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1)C(CC)CC
• Canonical SMILES: CCC(C(=O)N(C1CCCC1)Cc1ccc(c(c1)OC(C)C)OC)CC
• InChI: InChI=1S/C22H35NO3/c1-6-18(7-2)22(24)23(19-10-8-9-11-19)15-17-12-13-20(25-5)21(14-17)26-16(3)4/h12-14,16,18-19H,6-11,15H2,1-5H3
• InChIKey: CLZNXJWKCLIFLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.086937
• LogD (pH = 7.4): 5.086939
• Log P: 5.086939
• 摩尔折射率: 105.7823 cm^3
• 极化性: 41.62387 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.83
• LOG S: -4.33
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5