5-(morpholin-4-ylmethyl)-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 855056
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NC(c1c(n2nccc2)cccc1)C
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NC(c1ccccc1n1cccn1)C
• InChI: InChI=1S/C20H23N5O3/c1-15(17-5-2-3-6-19(17)25-8-4-7-21-25)22-20(26)18-13-16(28-23-18)14-24-9-11-27-12-10-24/h2-8,13,15H,9-12,14H2,1H3,(H,22,26)
• InChIKey: SCBGMHCLVBQEBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-{1-[2-(pyrazol-1-yl)phenyl]ethyl}-1,2-oxazole-3-carboxamide
• 别名: 5-(morpholin-4-ylmethyl)-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.295512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4968154
• LogD (pH = 7.4): 1.6650887
• Log P: 1.667722
• 摩尔折射率: 105.9909 cm^3
• 极化性: 40.212143 Å^3
• 极化表面积: 85.42 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: 1
• Log P: 0.01
• LOG S: -3.3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6