2-ethyl-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 789508
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: c1(C(=O)N(Cc2occc2)C(CO)CC)c(nc(o1)CC)C
• Canonical SMILES: CCC(N(C(=O)c1oc(nc1C)CC)Cc1ccco1)CO
• InChI: InChI=1S/C16H22N2O4/c1-4-12(10-19)18(9-13-7-6-8-21-13)16(20)15-11(3)17-14(5-2)22-15/h6-8,12,19H,4-5,9-10H2,1-3H3
• InChIKey: UAIDWXDLDYGBIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-4-methyl-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.121816
• LogD (pH = 7.4): 1.1218166
• Log P: 1.1218166
• 摩尔折射率: 81.4144 cm^3
• 极化性: 30.870636 Å^3
• 极化表面积: 79.71 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: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.04
• 极化表面积: 79.71 Å^2
• 可自由旋转的化学键: 7