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

• ChemBase编号: 387183
• 分子式: C14H19NO3
• 平均质量: 249.30556
• 单一同位素质量: 249.13649347
• SMILES: c1(c(c(cc(c1)C)C)OC)CN1CC(C(=O)O)C1
• Canonical SMILES: COc1c(CN2CC(C2)C(=O)O)cc(cc1C)C
• InChI: InChI=1S/C14H19NO3/c1-9-4-10(2)13(18-3)11(5-9)6-15-7-12(8-15)14(16)17/h4-5,12H,6-8H2,1-3H3,(H,16,17)
• InChIKey: ZDKVJLFNLWSIMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1178782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43330294
• LogD (pH = 7.4): -0.48487642
• Log P: -0.43386284
• 摩尔折射率: 70.0182 cm^3
• 极化性: 26.891262 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: 1.91
• LOG S: -4.72
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4