N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 454138
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(noc(c1)C(C)C)C(=O)N(CC1OCCC1)CCOc1ccccc1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N(CC1CCCO1)CCOc1ccccc1
• InChI: InChI=1S/C20H26N2O4/c1-15(2)19-13-18(21-26-19)20(23)22(14-17-9-6-11-24-17)10-12-25-16-7-4-3-5-8-16/h3-5,7-8,13,15,17H,6,9-12,14H2,1-2H3
• InChIKey: SSYFAZFLVUJFPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-(2-phenoxyethyl)-N-(tetrahydrofuran-2-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.171329
• LogD (pH = 7.4): 3.1713293
• Log P: 3.1713293
• 摩尔折射率: 98.952 cm^3
• 极化性: 37.74795 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.15
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8