N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 642051
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(C(=O)NCc2onc(c2)CC)c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1cc(C)ccc1OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C25H30N4O3/c1-3-20-15-22(32-28-20)16-27-25(30)23-14-18(2)4-5-24(23)31-21-8-12-29(13-9-21)17-19-6-10-26-11-7-19/h4-7,10-11,14-15,21H,3,8-9,12-13,16-17H2,1-2H3,(H,27,30)
• InChIKey: VSLSTMZKUTUGGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(3-ethyl-5-isoxazolyl)methyl]-5-methyl-2-{[1-(4-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 13.863848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33464825
• LogD (pH = 7.4): 2.0971906
• Log P: 2.7778447
• 摩尔折射率: 124.5948 cm^3
• 极化性: 47.161568 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 2.58
• LOG S: -5.42
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7