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

• ChemBase编号: 723811
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: c1(c(onc1C)C)CNC(=O)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1c(C)noc1C
• InChI: InChI=1S/C22H31N3O4/c1-14(2)25-10-8-18(9-11-25)28-21-12-17(6-7-20(21)27-5)22(26)23-13-19-15(3)24-29-16(19)4/h6-7,12,14,18H,8-11,13H2,1-5H3,(H,23,26)
• InChIKey: NFIBXOHXDFLSIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.483802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2235118
• LogD (pH = 7.4): 0.3919016
• Log P: 1.9523587
• 摩尔折射率: 113.3738 cm^3
• 极化性: 42.84221 Å^3
• 极化表面积: 76.83 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: 2.69
• LOG S: -4.42
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7