5-(morpholin-4-ylmethyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 443476
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NCc1cccc2c1cccc2
• InChI: InChI=1S/C20H21N3O3/c24-20(19-12-17(26-22-19)14-23-8-10-25-11-9-23)21-13-16-6-3-5-15-4-1-2-7-18(15)16/h1-7,12H,8-11,13-14H2,(H,21,24)
• InChIKey: YBZJZWBNNDYBJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-(4-morpholinylmethyl)-N-(1-naphthylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.168401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9839318
• LogD (pH = 7.4): 2.1521704
• Log P: 2.1548052
• 摩尔折射率: 99.6606 cm^3
• 极化性: 38.7794 Å^3
• 极化表面积: 67.6 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: 2.54
• LOG S: -3.02
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5