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

• ChemBase编号: 598673
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCCc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NCCc1cccc2c1cccc2
• InChI: InChI=1S/C21H23N3O3/c25-21(20-14-18(27-23-20)15-24-10-12-26-13-11-24)22-9-8-17-6-3-5-16-4-1-2-7-19(16)17/h1-7,14H,8-13,15H2,(H,22,25)
• InChIKey: PFJAOFORUWAJKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.212995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.272559
• LogD (pH = 7.4): 2.4408317
• Log P: 2.4434664
• 摩尔折射率: 104.4156 cm^3
• 极化性: 40.623623 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.56
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6