2-{4-chloro-2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]phenoxy}acetic acid

• ChemBase编号: 691281
• 分子式: C16H23ClN2O3
• 平均质量: 326.81842
• 单一同位素质量: 326.13972029
• SMILES: N1(Cc2c(OCC(=O)O)ccc(c2)Cl)C(CN(CCC1)C)C
• Canonical SMILES: CN1CCCN(C(C1)C)Cc1cc(Cl)ccc1OCC(=O)O
• InChI: InChI=1S/C16H23ClN2O3/c1-12-9-18(2)6-3-7-19(12)10-13-8-14(17)4-5-15(13)22-11-16(20)21/h4-5,8,12H,3,6-7,9-11H2,1-2H3,(H,20,21)
• InChIKey: TVMJHEVWLDPOCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-chloro-2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]phenoxy}acetic acid
• IUPAC传统名: 4-chloro-2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]phenoxyacetic acid
• 别名: {4-chloro-2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3012729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.59742767
• LogD (pH = 7.4): -0.5732863
• Log P: -0.5708654
• 摩尔折射率: 87.2876 cm^3
• 极化性: 34.129555 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -5.34
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5