5-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-2-methoxybenzoic acid

• ChemBase编号: 355028
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: c1(C(=O)O)c(ccc(c1)CN1C(C=CC1)CCCC)OC
• Canonical SMILES: CCCCC1C=CCN1Cc1ccc(c(c1)C(=O)O)OC
• InChI: InChI=1S/C17H23NO3/c1-3-4-6-14-7-5-10-18(14)12-13-8-9-16(21-2)15(11-13)17(19)20/h5,7-9,11,14H,3-4,6,10,12H2,1-2H3,(H,19,20)
• InChIKey: CYTDOUHPKBLHAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-2-methoxybenzoic acid
• IUPAC传统名: 5-[(2-butyl-2,5-dihydropyrrol-1-yl)methyl]-2-methoxybenzoic acid
• 别名: 5-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.180974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86828065
• LogD (pH = 7.4): 0.8488349
• Log P: 0.86885804
• 摩尔折射率: 84.8145 cm^3
• 极化性: 32.295395 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.22
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7