N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 656607
• 分子式: C20H22N4O5
• 平均质量: 398.41248
• 单一同位素质量: 398.15901982
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)N(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: O=C(N(C(c1ccc2c(c1)OCCO2)C)C)CCc1nnc(o1)c1noc(c1)C
• InChI: InChI=1S/C20H22N4O5/c1-12-10-15(23-29-12)20-22-21-18(28-20)6-7-19(25)24(3)13(2)14-4-5-16-17(11-14)27-9-8-26-16/h4-5,10-11,13H,6-9H2,1-3H3
• InChIKey: JYUGKMNBMUGWFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-[5-(5-methyl-3-isoxazolyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1719304
• LogD (pH = 7.4): 1.1719306
• Log P: 1.1719306
• 摩尔折射率: 115.2433 cm^3
• 极化性: 39.724503 Å^3
• 极化表面积: 103.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.11
• 极化表面积: 103.72 Å^2
• 可自由旋转的化学键: 6