2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}benzamide

• ChemBase编号: 469508
• 分子式: C22H29N3O5
• 平均质量: 415.48276
• 单一同位素质量: 415.21072104
• SMILES: c1(C(=O)NCc2cc(no2)C(C)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1onc(c1)C(C)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H29N3O5/c1-14(2)20-12-18(30-24-20)13-23-22(27)19-11-17(28-4)5-6-21(19)29-16-7-9-25(10-8-16)15(3)26/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,23,27)
• InChIKey: MKWIYFHHGRAUEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-5-methoxybenzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-N-[(3-isopropyl-5-isoxazolyl)methyl]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.400684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3698295
• LogD (pH = 7.4): 1.3698317
• Log P: 1.369832
• 摩尔折射率: 112.4068 cm^3
• 极化性: 42.6427 Å^3
• 极化表面积: 93.9 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: 6
• 质子供体: 1
• Log P: 0.82
• LOG S: -4.42
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5