2-({3-[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})carbamoyl]phenyl}amino)acetic acid

• ChemBase编号: 848314
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: n1c(noc1CN(C(=O)c1cc(NCC(=O)O)ccc1)C)c1cnccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)N(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C18H17N5O4/c1-23(11-15-21-17(22-27-15)13-5-3-7-19-9-13)18(26)12-4-2-6-14(8-12)20-10-16(24)25/h2-9,20H,10-11H2,1H3,(H,24,25)
• InChIKey: FWVODJXAHBIKIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})carbamoyl]phenyl}amino)acetic acid
• IUPAC传统名: ({3-[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})carbamoyl]phenyl}amino)acetic acid
• 别名: {[3-({methyl[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]amino}carbonyl)phenyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.615963
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6999473
• LogD (pH = 7.4): -2.204515
• Log P: 0.11772091
• 摩尔折射率: 109.0181 cm^3
• 极化性: 36.334957 Å^3
• 极化表面积: 121.45 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: 2
• Log P: 0.36
• LOG S: -2.18
• 极化表面积: 121.45 Å^2
• 可自由旋转的化学键: 7