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

• ChemBase编号: 439201
• 分子式: C20H25ClN2O5
• 平均质量: 408.8759
• 单一同位素质量: 408.14519959
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)N1CCC(CC1)C(O)CC
• Canonical SMILES: CCC(C1CCN(CC1)C(=O)c1noc(c1)COc1ccc(cc1Cl)OC)O
• InChI: InChI=1S/C20H25ClN2O5/c1-3-18(24)13-6-8-23(9-7-13)20(25)17-11-15(28-22-17)12-27-19-5-4-14(26-2)10-16(19)21/h4-5,10-11,13,18,24H,3,6-9,12H2,1-2H3
• InChIKey: GHEAEOQRFAFQHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.955719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.672568
• LogD (pH = 7.4): 2.672568
• Log P: 2.672568
• 摩尔折射率: 105.7062 cm^3
• 极化性: 40.392597 Å^3
• 极化表面积: 85.03 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: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -4.93
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 5