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

• ChemBase编号: 784232
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(CN(Cc2ncccc2)CC2OCCC2)c(OCC(=O)O)cccc1
• Canonical SMILES: OC(=O)COc1ccccc1CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C20H24N2O4/c23-20(24)15-26-19-9-2-1-6-16(19)12-22(14-18-8-5-11-25-18)13-17-7-3-4-10-21-17/h1-4,6-7,9-10,18H,5,8,11-15H2,(H,23,24)
• InChIKey: XBLUINGJMCYSJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}phenoxyacetic acid
• 别名: (2-{[(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.1591864
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.41345066
• LogD (pH = 7.4): -1.0452785
• Log P: -0.39055437
• 摩尔折射率: 97.3367 cm^3
• 极化性: 38.273273 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.09
• LOG S: -4.35
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 9