1-{1-[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl}piperidine

• ChemBase编号: 607757
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(C(=O)N2CC(C2)N2CCCCC2)nc(oc1)COc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C21H27N3O4/c1-15-6-7-18(19(10-15)26-2)27-14-20-22-17(13-28-20)21(25)24-11-16(12-24)23-8-4-3-5-9-23/h6-7,10,13,16H,3-5,8-9,11-12,14H2,1-2H3
• InChIKey: KYWGDQKMXNKYRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl}piperidine
• IUPAC传统名: 1-{1-[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl}piperidine
• 别名: 1-[1-({2-[(2-methoxy-4-methylphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)azetidin-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.63217294
• LogD (pH = 7.4): 2.1322846
• Log P: 2.3519511
• 摩尔折射率: 105.0367 cm^3
• 极化性: 40.369774 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.66
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6