5-(2-chloro-4-methoxyphenoxymethyl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 547407
• 分子式: C23H24ClN3O4
• 平均质量: 441.90736
• 单一同位素质量: 441.14553394
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C23H24ClN3O4/c1-29-17-8-9-22(19(24)13-17)30-15-18-14-20(26-31-18)23(28)25-10-12-27-11-4-6-16-5-2-3-7-21(16)27/h2-3,5,7-9,13-14H,4,6,10-12,15H2,1H3,(H,25,28)
• InChIKey: XQFMJGQOZLEDTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 4.93
• LOG S: -6.75
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 119.7526 cm^3
• 极化性: 44.851295 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.165028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.078572
• LogD (pH = 7.4): 4.124728
• Log P: 4.125356