{1-[5-(4-chloro-2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}methanol

• ChemBase编号: 535091
• 分子式: C18H21ClN2O5
• 平均质量: 380.82274
• 单一同位素质量: 380.11389946
• SMILES: c1(C(=O)N2CC(CO)CCC2)noc(c1)COc1c(cc(cc1)Cl)OC
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1noc(c1)COc1ccc(cc1OC)Cl
• InChI: InChI=1S/C18H21ClN2O5/c1-24-17-7-13(19)4-5-16(17)25-11-14-8-15(20-26-14)18(23)21-6-2-3-12(9-21)10-22/h4-5,7-8,12,22H,2-3,6,9-11H2,1H3
• InChIKey: IALRMSHJFVWCHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-(4-chloro-2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[5-(4-chloro-2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}methanol
• 别名: [1-({5-[(4-chloro-2-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7750274
• LogD (pH = 7.4): 1.7750274
• Log P: 1.7750274
• 摩尔折射率: 96.6646 cm^3
• 极化性: 36.715107 Å^3
• 极化表面积: 85.03 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: 1
• Log P: 1.04
• LOG S: -4.27
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 5