N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}oxane-2-carboxamide

• ChemBase编号: 697125
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: C(=O)(NCC1(c2ccc(cc2)OC)CCCC1)C1OCCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)C1CCCCO1
• InChI: InChI=1S/C19H27NO3/c1-22-16-9-7-15(8-10-16)19(11-3-4-12-19)14-20-18(21)17-6-2-5-13-23-17/h7-10,17H,2-6,11-14H2,1H3,(H,20,21)
• InChIKey: NZVTVWWQGQPIKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}oxane-2-carboxamide
• IUPAC传统名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}oxane-2-carboxamide
• 别名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.2593565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1054368
• LogD (pH = 7.4): 3.1054368
• Log P: 3.1054368
• 摩尔折射率: 89.8036 cm^3
• 极化性: 35.38387 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.81
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5