N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-[5-(thiophen-2-yl)furan-2-yl]propanamide

• ChemBase编号: 609147
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: n1c(noc1C(C)C)CN(C(=O)CCc1oc(c2sccc2)cc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)CCc1ccc(o1)c1cccs1
• InChI: InChI=1S/C18H21N3O3S/c1-12(2)18-19-16(20-24-18)11-21(3)17(22)9-7-13-6-8-14(23-13)15-5-4-10-25-15/h4-6,8,10,12H,7,9,11H2,1-3H3
• InChIKey: FWNPCVKYEWDHQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-[5-(thiophen-2-yl)furan-2-yl]propanamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-[5-(thiophen-2-yl)furan-2-yl]propanamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-[5-(2-thienyl)-2-furyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.210937
• LogD (pH = 7.4): 3.210937
• Log P: 3.210937
• 摩尔折射率: 96.4122 cm^3
• 极化性: 37.39221 Å^3
• 极化表面积: 72.37 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: 0
• Log P: 2.95
• LOG S: -4.34
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 7