2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]benzamide

• ChemBase编号: 472531
• 分子式: C22H28N4O5
• 平均质量: 428.48152
• 单一同位素质量: 428.20597002
• SMILES: c1(C(=O)N(Cc2nonc2C)C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(Cc1nonc1C)C)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C22H28N4O5/c1-14-19(24-31-23-14)13-25(2)22(28)18-12-17(29-3)6-7-20(18)30-16-8-10-26(11-9-16)21(27)15-4-5-15/h6-7,12,15-16H,4-5,8-11,13H2,1-3H3
• InChIKey: GHNPERQJQMVIAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]benzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]benzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5155526
• LogD (pH = 7.4): 0.5155529
• Log P: 0.5155529
• 摩尔折射率: 114.0302 cm^3
• 极化性: 42.926693 Å^3
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.3
• LOG S: -2.69
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 6