3-(3-hydroxy-1,2-oxazol-5-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 473024
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: n1(c2c(CNC(=O)CCc3cc(no3)O)cccn2)cncc1
• Canonical SMILES: O=C(CCc1onc(c1)O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C15H15N5O3/c21-13(4-3-12-8-14(22)19-23-12)18-9-11-2-1-5-17-15(11)20-7-6-16-10-20/h1-2,5-8,10H,3-4,9H2,(H,18,21)(H,19,22)
• InChIKey: JQBNEBKQJYSBKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}propanamide
• 别名: 3-(3-hydroxyisoxazol-5-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 5.803131
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1776123
• LogD (pH = 7.4): -0.6036066
• Log P: 0.14741598
• 摩尔折射率: 93.171 cm^3
• 极化性: 30.675726 Å^3
• 极化表面积: 106.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.04
• 极化表面积: 106.07 Å^2
• 可自由旋转的化学键: 6