3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 348658
• 分子式: C21H25N3O5
• 平均质量: 399.4403
• 单一同位素质量: 399.17942092
• SMILES: n1c(oc(n1)CCC(=O)N(CC1CC1)CC1OCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CC1)CCc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O5/c25-20(24(11-14-3-4-14)12-16-2-1-9-26-16)8-7-19-22-23-21(29-19)15-5-6-17-18(10-15)28-13-27-17/h5-6,10,14,16H,1-4,7-9,11-13H2
• InChIKey: UIXCPLJMQGYMHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(cyclopropylmethyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3901923
• LogD (pH = 7.4): 1.3901925
• Log P: 1.3901925
• 摩尔折射率: 114.9984 cm^3
• 极化性: 40.773663 Å^3
• 极化表面积: 86.92 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: 7
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.76
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 8