N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 734535
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNC(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C15H21N5O3/c1-2-20-11-16-8-12(20)9-17-15(21)14-7-13(23-18-14)10-19-3-5-22-6-4-19/h7-8,11H,2-6,9-10H2,1H3,(H,17,21)
• InChIKey: AQDCPISNZHQWHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0996258
• LogD (pH = 7.4): -0.48809955
• Log P: -0.45265642
• 摩尔折射率: 85.688 cm^3
• 极化性: 31.779963 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
• Acid pKa: 12.191317

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.13
• LOG S: -1.02
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6