N-butyl-N-(furan-2-ylmethyl)-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 729607
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: c1(c(c(on1)C)COC)C(=O)N(Cc1occc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1noc(c1COC)C)Cc1ccco1
• InChI: InChI=1S/C16H22N2O4/c1-4-5-8-18(10-13-7-6-9-21-13)16(19)15-14(11-20-3)12(2)22-17-15/h6-7,9H,4-5,8,10-11H2,1-3H3
• InChIKey: OJIIQXDPDLQUBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-(furan-2-ylmethyl)-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-butyl-N-(furan-2-ylmethyl)-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-butyl-N-(2-furylmethyl)-4-(methoxymethyl)-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2055907
• LogD (pH = 7.4): 2.2055907
• Log P: 2.2055907
• 摩尔折射率: 83.5937 cm^3
• 极化性: 31.012278 Å^3
• 极化表面积: 68.71 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: 2.05
• LOG S: -3.19
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 8