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

• ChemBase编号: 790465
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1cn(cc1)CCOc1ccc(CN2CC(COCC2)CO)cc1
• Canonical SMILES: OCC1COCCN(C1)Cc1ccc(cc1)OCCn1ccnc1
• InChI: InChI=1S/C18H25N3O3/c22-13-17-12-21(7-9-23-14-17)11-16-1-3-18(4-2-16)24-10-8-20-6-5-19-15-20/h1-6,15,17,22H,7-14H2
• InChIKey: WHLJYJKIFNMUCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.358562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1919122
• LogD (pH = 7.4): 0.037031777
• Log P: 0.8090816
• 摩尔折射率: 92.9286 cm^3
• 极化性: 36.01516 Å^3
• 极化表面积: 59.75 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: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.46
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 7