2-[2-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-4-(pyrazin-2-yl)phenoxy]acetic acid

• ChemBase编号: 432896
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c1(nnc(o1)C)CN(Cc1cc(c2nccnc2)ccc1OCC(=O)O)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)O)c1cnccn1)Cc1nnc(o1)C
• InChI: InChI=1S/C18H19N5O4/c1-12-21-22-17(27-12)10-23(2)9-14-7-13(15-8-19-5-6-20-15)3-4-16(14)26-11-18(24)25/h3-8H,9-11H2,1-2H3,(H,24,25)
• InChIKey: LEAMADKDEAZAMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-4-(pyrazin-2-yl)phenoxy]acetic acid
• IUPAC传统名: 2-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-4-(pyrazin-2-yl)phenoxyacetic acid
• 别名: [2-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-4-pyrazin-2-ylphenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.4885862
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.6486394
• LogD (pH = 7.4): -3.5965068
• Log P: -2.5719218
• 摩尔折射率: 96.9048 cm^3
• 极化性: 37.89309 Å^3
• 极化表面积: 114.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 0.47
• LOG S: -4.36
• 极化表面积: 114.47 Å^2
• 可自由旋转的化学键: 8