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

• ChemBase编号: 821763
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1(c2nnc(o2)CCC(=O)N(CC2OCCC2)CC2CCC2)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)c1nnc(o1)CCC(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C21H29N3O4/c1-14-11-18(15(2)27-14)21-23-22-19(28-21)8-9-20(25)24(12-16-5-3-6-16)13-17-7-4-10-26-17/h11,16-17H,3-10,12-13H2,1-2H3
• InChIKey: YMVNKVSIZODPOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-(cyclobutylmethyl)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-(cyclobutylmethyl)-3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]-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): 1.7508956
• LogD (pH = 7.4): 1.7508959
• Log P: 1.750896
• 摩尔折射率: 116.6453 cm^3
• 极化性: 40.54002 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: 1.83
• LOG S: -4.45
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 8