2-(2-{[methyl(oxan-2-ylmethyl)amino]methyl}phenoxy)acetic acid

• ChemBase编号: 793787
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: c1(CN(CC2OCCCC2)C)c(OCC(=O)O)cccc1
• Canonical SMILES: CN(Cc1ccccc1OCC(=O)O)CC1CCCCO1
• InChI: InChI=1S/C16H23NO4/c1-17(11-14-7-4-5-9-20-14)10-13-6-2-3-8-15(13)21-12-16(18)19/h2-3,6,8,14H,4-5,7,9-12H2,1H3,(H,18,19)
• InChIKey: QMKQEAVPTUDFKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[methyl(oxan-2-ylmethyl)amino]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[methyl(oxan-2-ylmethyl)amino]methyl}phenoxyacetic acid
• 别名: (2-{[methyl(tetrahydro-2H-pyran-2-ylmethyl)amino]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.4047675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6297982
• LogD (pH = 7.4): -0.71990335
• Log P: -0.6307998
• 摩尔折射率: 80.0042 cm^3
• 极化性: 31.426374 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -4.89
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7