2-(2-{[methyl(oxan-4-yl)amino]methyl}-4-(pyrazin-2-yl)phenoxy)acetic acid

• ChemBase编号: 827483
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(CN(C2CCOCC2)C)cc(c2nccnc2)ccc1OCC(=O)O
• Canonical SMILES: CN(C1CCOCC1)Cc1cc(ccc1OCC(=O)O)c1nccnc1
• InChI: InChI=1S/C19H23N3O4/c1-22(16-4-8-25-9-5-16)12-15-10-14(17-11-20-6-7-21-17)2-3-18(15)26-13-19(23)24/h2-3,6-7,10-11,16H,4-5,8-9,12-13H2,1H3,(H,23,24)
• InChIKey: GTPLDBDXESQOKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[methyl(oxan-4-yl)amino]methyl}-4-(pyrazin-2-yl)phenoxy)acetic acid
• IUPAC传统名: 2-{[methyl(oxan-4-yl)amino]methyl}-4-(pyrazin-2-yl)phenoxyacetic acid
• 别名: (2-{[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl}-4-pyrazin-2-ylphenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.2509708
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9385866
• LogD (pH = 7.4): -1.948996
• Log P: -1.9375507
• 摩尔折射率: 96.0744 cm^3
• 极化性: 38.730263 Å^3
• 极化表面积: 84.78 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: 7
• 质子供体: 1
• Log P: 0.77
• LOG S: -4.53
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 7