2-[(3-{[2-(pyridin-3-yloxy)propyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 848378
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: C(=O)(NCC(Oc1cnccc1)C)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C17H19N3O4/c1-12(24-15-6-3-7-18-10-15)9-20-17(23)13-4-2-5-14(8-13)19-11-16(21)22/h2-8,10,12,19H,9,11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: UZQLAWGWXFTJIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{[2-(pyridin-3-yloxy)propyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(3-{[2-(pyridin-3-yloxy)propyl]carbamoyl}phenyl)amino]acetic acid
• 别名: {[3-({[2-(pyridin-3-yloxy)propyl]amino}carbonyl)phenyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.3201697
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7609427
• LogD (pH = 7.4): -2.2998645
• Log P: -0.41913167
• 摩尔折射率: 89.1256 cm^3
• 极化性: 33.435543 Å^3
• 极化表面积: 100.55 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: 5
• 质子供体: 3
• Log P: 1.48
• LOG S: -2.87
• 极化表面积: 100.55 Å^2
• 可自由旋转的化学键: 8