(4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1,4-oxazepan-6-yl)methanol

• ChemBase编号: 823415
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)Cc1nccn1c1ccc(cc1)OC
• InChI: InChI=1S/C17H23N3O3/c1-22-16-4-2-15(3-5-16)20-7-6-18-17(20)11-19-8-9-23-13-14(10-19)12-21/h2-7,14,21H,8-13H2,1H3
• InChIKey: NVHVADPMICLGRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1,4-oxazepan-6-yl)methanol
• IUPAC传统名: (4-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-1,4-oxazepan-6-yl)methanol
• 别名: (4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.35856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41516176
• LogD (pH = 7.4): 0.6640237
• Log P: 0.73848563
• 摩尔折射率: 98.2635 cm^3
• 极化性: 34.925045 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.45
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 5