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

• ChemBase编号: 783489
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: C(=O)(c1cc(NCC(=O)O)ccc1)NCCCOc1cnccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C17H19N3O4/c21-16(22)12-20-14-5-1-4-13(10-14)17(23)19-8-3-9-24-15-6-2-7-18-11-15/h1-2,4-7,10-11,20H,3,8-9,12H2,(H,19,23)(H,21,22)
• InChIKey: RAMBQICSQCYBSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3205147
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1147696
• LogD (pH = 7.4): -2.6535034
• Log P: -0.7759943
• 摩尔折射率: 89.5722 cm^3
• 极化性: 33.435757 Å^3
• 极化表面积: 100.55 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: 5
• 质子供体: 3
• Log P: 1.55
• LOG S: -2.93
• 极化表面积: 100.55 Å^2
• 可自由旋转的化学键: 9