2-(1,2-benzoxazol-3-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 546343
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: n1c(CC(=O)NCc2c(n3cncc3)nccc2)c2c(o1)cccc2
• Canonical SMILES: O=C(Cc1noc2c1cccc2)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C18H15N5O2/c24-17(10-15-14-5-1-2-6-16(14)25-22-15)21-11-13-4-3-7-20-18(13)23-9-8-19-12-23/h1-9,12H,10-11H2,(H,21,24)
• InChIKey: RJVTYVJCMMNHOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2-benzoxazol-3-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(1,2-benzoxazol-3-yl)-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(1,2-benzisoxazol-3-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.901877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2104033
• LogD (pH = 7.4): 1.6375536
• Log P: 1.6614239
• 摩尔折射率: 102.1998 cm^3
• 极化性: 35.672073 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.98
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5