5-{4-[(2-phenylazetidin-1-yl)methyl]phenoxymethyl}furan-2-carboxylic acid

• ChemBase编号: 429776
• 分子式: C22H21NO4
• 平均质量: 363.40644
• 单一同位素质量: 363.14705816
• SMILES: N1(C(CC1)c1ccccc1)Cc1ccc(OCc2oc(C(=O)O)cc2)cc1
• Canonical SMILES: OC(=O)c1ccc(o1)COc1ccc(cc1)CN1CCC1c1ccccc1
• InChI: InChI=1S/C22H21NO4/c24-22(25)21-11-10-19(27-21)15-26-18-8-6-16(7-9-18)14-23-13-12-20(23)17-4-2-1-3-5-17/h1-11,20H,12-15H2,(H,24,25)
• InChIKey: SVMNWRFAWRXQJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2-phenylazetidin-1-yl)methyl]phenoxymethyl}furan-2-carboxylic acid
• IUPAC传统名: 5-{4-[(2-phenylazetidin-1-yl)methyl]phenoxymethyl}furan-2-carboxylic acid
• 别名: 5-({4-[(2-phenylazetidin-1-yl)methyl]phenoxy}methyl)-2-furoic acid

理论计算性质

JChem

• Acid pKa: 3.112363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0609249
• LogD (pH = 7.4): 1.0045426
• Log P: 1.060185
• 摩尔折射率: 102.3803 cm^3
• 极化性: 39.383274 Å^3
• 极化表面积: 62.91 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: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.33
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 7