N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 834485
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(OCC)ccc2)cc(no1)C(C)C
• Canonical SMILES: CCOc1cccc(c1)CN(C(=O)c1onc(c1)C(C)C)C1CC1
• InChI: InChI=1S/C19H24N2O3/c1-4-23-16-7-5-6-14(10-16)12-21(15-8-9-15)19(22)18-11-17(13(2)3)20-24-18/h5-7,10-11,13,15H,4,8-9,12H2,1-3H3
• InChIKey: JXOCJWNFSRXPSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-3-isopropyl-1,2-oxazole-5-carboxamide
• 别名: N-cyclopropyl-N-(3-ethoxybenzyl)-3-isopropylisoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3198507
• LogD (pH = 7.4): 3.3198514
• Log P: 3.3198514
• 摩尔折射率: 93.0778 cm^3
• 极化性: 35.19214 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.41
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7