N-benzyl-N-(oxolan-2-ylmethyl)-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 395405
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(noc(c1)CCC)C(=O)N(Cc1ccccc1)CC1OCCC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N(Cc1ccccc1)CC1CCCO1
• InChI: InChI=1S/C19H24N2O3/c1-2-7-16-12-18(20-24-16)19(22)21(14-17-10-6-11-23-17)13-15-8-4-3-5-9-15/h3-5,8-9,12,17H,2,6-7,10-11,13-14H2,1H3
• InChIKey: BOPYFELTNXIXTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(oxolan-2-ylmethyl)-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-benzyl-N-(oxolan-2-ylmethyl)-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-benzyl-5-propyl-N-(tetrahydro-2-furanylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 极化性: 35.211803 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3313484
• LogD (pH = 7.4): 3.3313484
• Log P: 3.3313484
• 摩尔折射率: 93.1418 cm^3

Provided by Chembridge

• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.01