3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-(oxolan-2-ylmethyl)-N-propylpropanamide

• ChemBase编号: 417445
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(c2nnc(o2)CCC(=O)N(CC2OCCC2)CCC)c(oc(c1)C)C
• Canonical SMILES: CCCN(C(=O)CCc1nnc(o1)c1cc(oc1C)C)CC1CCCO1
• InChI: InChI=1S/C19H27N3O4/c1-4-9-22(12-15-6-5-10-24-15)18(23)8-7-17-20-21-19(26-17)16-11-13(2)25-14(16)3/h11,15H,4-10,12H2,1-3H3
• InChIKey: RSFULADNNDCLSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-(oxolan-2-ylmethyl)-N-propylpropanamide
• IUPAC传统名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-(oxolan-2-ylmethyl)-N-propylpropanamide
• 别名: 3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]-N-propyl-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4050801
• LogD (pH = 7.4): 1.4050803
• Log P: 1.4050803
• 摩尔折射率: 109.3749 cm^3
• 极化性: 37.589813 Å^3
• 极化表面积: 81.6 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: 6
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.94
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6