1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylpiperidine-3-carboxamide

• ChemBase编号: 855206
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)NC)CCC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: CNC(=O)C1CCCN(C1)Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C21H29N3O3/c1-13-14(2)19(26-5)9-8-17(13)21-23-18(15(3)27-21)12-24-10-6-7-16(11-24)20(25)22-4/h8-9,16H,6-7,10-12H2,1-5H3,(H,22,25)
• InChIKey: SKFOKKFAXPIRCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylpiperidine-3-carboxamide
• 别名: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylpiperidine-3-carboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.12505995
• LogD (pH = 7.4): 1.8966311
• Log P: 2.6772604
• 摩尔折射率: 116.5316 cm^3
• 极化性: 41.127342 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.4949875
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.76
• LOG S: -4.26
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5