3-(dimethyl-1,2-oxazol-4-yl)-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)propanamide

• ChemBase编号: 413574
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(c(onc1C)C)CCC(=O)NCC1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: O=C(CCc1c(C)noc1C)NCC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C20H29N3O3/c1-14-4-5-18(25-14)13-23-10-8-17(9-11-23)12-21-20(24)7-6-19-15(2)22-26-16(19)3/h4-5,17H,6-13H2,1-3H3,(H,21,24)
• InChIKey: RWNYFQKUUGARBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)propanamide
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.045958
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2526325
• LogD (pH = 7.4): 0.4950404
• Log P: 1.639461
• 摩尔折射率: 102.291 cm^3
• 极化性: 38.492188 Å^3
• 极化表面积: 71.51 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: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.33
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 7