1-[(2-methoxy-3,5-dimethylphenyl)methyl]azetidine-2-carboxylic acid

• ChemBase编号: 824092
• 分子式: C14H19NO3
• 平均质量: 249.30556
• 单一同位素质量: 249.13649347
• SMILES: N1(C(C(=O)O)CC1)Cc1c(c(cc(c1)C)C)OC
• Canonical SMILES: COc1c(cc(cc1C)C)CN1CCC1C(=O)O
• InChI: InChI=1S/C14H19NO3/c1-9-6-10(2)13(18-3)11(7-9)8-15-5-4-12(15)14(16)17/h6-7,12H,4-5,8H2,1-3H3,(H,16,17)
• InChIKey: IHZVICUZHYJTJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxy-3,5-dimethylphenyl)methyl]azetidine-2-carboxylic acid
• IUPAC传统名: 1-[(2-methoxy-3,5-dimethylphenyl)methyl]azetidine-2-carboxylic acid
• 别名: 1-(2-methoxy-3,5-dimethylbenzyl)azetidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1718411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.114001416
• LogD (pH = 7.4): -0.5315856
• Log P: -0.11058517
• 摩尔折射率: 69.8726 cm^3
• 极化性: 26.891258 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -4.73
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4