1-{[2-chloro-5-methoxy-4-(propan-2-yloxy)phenyl]methyl}azetidine-3-carboxylic acid

• ChemBase编号: 491606
• 分子式: C15H20ClNO4
• 平均质量: 313.7766
• 单一同位素质量: 313.10808581
• SMILES: N1(CC(C(=O)O)C1)Cc1c(cc(c(c1)OC)OC(C)C)Cl
• Canonical SMILES: COc1cc(CN2CC(C2)C(=O)O)c(cc1OC(C)C)Cl
• InChI: InChI=1S/C15H20ClNO4/c1-9(2)21-14-5-12(16)10(4-13(14)20-3)6-17-7-11(8-17)15(18)19/h4-5,9,11H,6-8H2,1-3H3,(H,18,19)
• InChIKey: DOQCTPDCNJIMBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-chloro-5-methoxy-4-(propan-2-yloxy)phenyl]methyl}azetidine-3-carboxylic acid
• IUPAC传统名: 1-[(2-chloro-4-isopropoxy-5-methoxyphenyl)methyl]azetidine-3-carboxylic acid
• 别名: 1-(2-chloro-4-isopropoxy-5-methoxybenzyl)azetidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.1710744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23652537
• LogD (pH = 7.4): -0.63430244
• Log P: -0.22905187
• 摩尔折射率: 80.3712 cm^3
• 极化性: 31.482735 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -5.79
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6