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

• ChemBase编号: 685839
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: N(C(=O)COC)(Cc1ccc(OC2CCOC2)cc1)C1CCCC1
• Canonical SMILES: COCC(=O)N(C1CCCC1)Cc1ccc(cc1)OC1COCC1
• InChI: InChI=1S/C19H27NO4/c1-22-14-19(21)20(16-4-2-3-5-16)12-15-6-8-17(9-7-15)24-18-10-11-23-13-18/h6-9,16,18H,2-5,10-14H2,1H3
• InChIKey: MSWIMLCCCULHRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-methoxy-N-{[4-(oxolan-3-yloxy)phenyl]methyl}acetamide
• IUPAC传统名: N-cyclopentyl-2-methoxy-N-{[4-(oxolan-3-yloxy)phenyl]methyl}acetamide
• 别名: N-cyclopentyl-2-methoxy-N-[4-(tetrahydro-3-furanyloxy)benzyl]acetamide

理论计算性质

JChem

• 摩尔折射率: 91.8118 cm^3
• 极化性: 36.083057 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 19.761553
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0656724
• LogD (pH = 7.4): 2.0656724
• Log P: 2.0656724

Provided by Chembridge

• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.53