3-(2-chlorophenyl)-N-[(4-hydroxyazepan-4-yl)methyl]-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 858313
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: c1(c(C(=O)NCC2(CCNCCC2)O)c(on1)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1Cl)NCC1(O)CCNCCC1
• InChI: InChI=1S/C18H22ClN3O3/c1-12-15(16(22-25-12)13-5-2-3-6-14(13)19)17(23)21-11-18(24)7-4-9-20-10-8-18/h2-3,5-6,20,24H,4,7-11H2,1H3,(H,21,23)
• InChIKey: MHKGLCKPVJPZMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-N-[(4-hydroxyazepan-4-yl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3-(2-chlorophenyl)-N-[(4-hydroxyazepan-4-yl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
• 别名: 3-(2-chlorophenyl)-N-[(4-hydroxy-4-azepanyl)methyl]-5-methyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.701348
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5633677
• LogD (pH = 7.4): -0.71440053
• Log P: 1.6435769
• 摩尔折射率: 97.1767 cm^3
• 极化性: 38.069275 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.83
• LOG S: -2.56
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 4