2-(4-chloro-2-{[(2,2-dimethyloxan-4-yl)(methyl)amino]methyl}phenoxy)acetic acid

• ChemBase编号: 776287
• 分子式: C17H24ClNO4
• 平均质量: 341.82976
• 单一同位素质量: 341.13938593
• SMILES: c1(CN(C2CC(OCC2)(C)C)C)c(OCC(=O)O)ccc(c1)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1CN(C1CCOC(C1)(C)C)C)Cl
• InChI: InChI=1S/C17H24ClNO4/c1-17(2)9-14(6-7-23-17)19(3)10-12-8-13(18)4-5-15(12)22-11-16(20)21/h4-5,8,14H,6-7,9-11H2,1-3H3,(H,20,21)
• InChIKey: KPTJDCWOBALCCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-{[(2,2-dimethyloxan-4-yl)(methyl)amino]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-chloro-2-{[(2,2-dimethyloxan-4-yl)(methyl)amino]methyl}phenoxyacetic acid
• 别名: (4-chloro-2-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)(methyl)amino]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.342601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23527311
• LogD (pH = 7.4): -0.24898094
• Log P: -0.23402259
• 摩尔折射率: 89.4858 cm^3
• 极化性: 35.154236 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: 2.98
• LOG S: -6.31
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6