1-[1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)azetidin-3-yl]piperidine

• ChemBase编号: 835325
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: c1(C(=O)N2CC(C2)N2CCCCC2)nc(oc1)COc1cc2c(cc1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C24H27N3O4/c1-29-20-7-5-17-6-8-21(12-18(17)11-20)30-16-23-25-22(15-31-23)24(28)27-13-19(14-27)26-9-3-2-4-10-26/h5-8,11-12,15,19H,2-4,9-10,13-14,16H2,1H3
• InChIKey: VCADCXWHOPAHHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)azetidin-3-yl]piperidine
• IUPAC传统名: 1-[1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)azetidin-3-yl]piperidine
• 别名: 1-{1-[(2-{[(7-methoxy-2-naphthyl)oxy]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): 1.108228
• LogD (pH = 7.4): 2.6083398
• Log P: 2.8280065
• 摩尔折射率: 116.4457 cm^3
• 极化性: 46.072777 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: 1.63
• LOG S: -3.67
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6