(4-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}-1,4-oxazepan-6-yl)methanol

• ChemBase编号: 399798
• 分子式: C17H20Cl2N2O3
• 平均质量: 371.2583
• 单一同位素质量: 370.08509787
• SMILES: c1(c(c(on1)C)CN1CC(COCC1)CO)c1c(Cl)cccc1Cl
• Canonical SMILES: OCC1COCCN(C1)Cc1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H20Cl2N2O3/c1-11-13(8-21-5-6-23-10-12(7-21)9-22)17(20-24-11)16-14(18)3-2-4-15(16)19/h2-4,12,22H,5-10H2,1H3
• InChIKey: AQTJNXFPJHMTDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}-1,4-oxazepan-6-yl)methanol
• IUPAC传统名: (4-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}-1,4-oxazepan-6-yl)methanol
• 别名: (4-{[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]methyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.358562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4302859
• LogD (pH = 7.4): 2.7403505
• Log P: 2.8650978
• 摩尔折射率: 95.4904 cm^3
• 极化性: 37.8161 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.95
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4