3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(oxan-2-yl)ethyl]propanamide

• ChemBase编号: 692010
• 分子式: C21H27N3O5
• 平均质量: 401.45618
• 单一同位素质量: 401.19507098
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)N(CCC1OCCCC1)C
• Canonical SMILES: O=C(N(CCC1CCCCO1)C)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H27N3O5/c1-24(10-9-16-4-2-3-11-26-16)21(25)8-7-19-22-23-20(29-19)13-15-5-6-17-18(12-15)28-14-27-17/h5-6,12,16H,2-4,7-11,13-14H2,1H3
• InChIKey: IDALFGGUDBYPQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(oxan-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(oxan-2-yl)ethyl]propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0467778
• LogD (pH = 7.4): 1.046778
• Log P: 1.046778
• 摩尔折射率: 106.5838 cm^3
• 极化性: 40.749565 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: 0.29
• LOG S: -3.16
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 8