3-(furan-2-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 736243
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: n1c(noc1C)CN(C(=O)CC(c1occc1)c1ccccc1)C
• Canonical SMILES: Cc1onc(n1)CN(C(=O)CC(c1ccco1)c1ccccc1)C
• InChI: InChI=1S/C18H19N3O3/c1-13-19-17(20-24-13)12-21(2)18(22)11-15(16-9-6-10-23-16)14-7-4-3-5-8-14/h3-10,15H,11-12H2,1-2H3
• InChIKey: LZWCDGCYOBEQIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(furan-2-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-phenylpropanamide
• 别名: 3-(2-furyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3911412
• LogD (pH = 7.4): 2.3911412
• Log P: 2.3911412
• 摩尔折射率: 89.8738 cm^3
• 极化性: 33.685455 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.68
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 6