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

• ChemBase编号: 688174
• 分子式: C20H26N4O5
• 平均质量: 402.44424
• 单一同位素质量: 402.19031995
• SMILES: c1(C(=O)N(Cc2nc(no2)C)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(Cc1onc(n1)C)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H26N4O5/c1-13-21-19(29-22-13)12-23(3)20(26)17-11-16(27-4)5-6-18(17)28-15-7-9-24(10-8-15)14(2)25/h5-6,11,15H,7-10,12H2,1-4H3
• InChIKey: HUJHPFWUGHIVKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4017813
• LogD (pH = 7.4): 0.40178138
• Log P: 0.4017814
• 摩尔折射率: 106.7586 cm^3
• 极化性: 39.977283 Å^3
• 极化表面积: 98.0 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: 7
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.82
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 6