2-(2-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenoxy)acetic acid

• ChemBase编号: 396331
• 分子式: C15H21NO5
• 平均质量: 295.33094
• 单一同位素质量: 295.14197278
• SMILES: c1(CN(CC2OCCOC2)C)c(OCC(=O)O)cccc1
• Canonical SMILES: CN(Cc1ccccc1OCC(=O)O)CC1COCCO1
• InChI: InChI=1S/C15H21NO5/c1-16(9-13-10-19-6-7-20-13)8-12-4-2-3-5-14(12)21-11-15(17)18/h2-5,13H,6-11H2,1H3,(H,17,18)
• InChIKey: XGQOSQDJWHAXDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenoxyacetic acid
• 别名: (2-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.404966
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.694414
• LogD (pH = 7.4): -1.8384773
• Log P: -1.6975964
• 摩尔折射率: 76.9367 cm^3
• 极化性: 30.30904 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.86
• LOG S: -4.16
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7