4-({4-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-2-methyl-1,4-oxazepane

• ChemBase编号: 486439
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1cn(cc1)CCCOc1ccc(CN2CC(OCCC2)C)cc1
• Canonical SMILES: CC1OCCCN(C1)Cc1ccc(cc1)OCCCn1cncc1
• InChI: InChI=1S/C19H27N3O2/c1-17-14-22(10-3-12-23-17)15-18-4-6-19(7-5-18)24-13-2-9-21-11-8-20-16-21/h4-8,11,16-17H,2-3,9-10,12-15H2,1H3
• InChIKey: HARVWTBMMASPPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-2-methyl-1,4-oxazepane
• IUPAC传统名: 4-({4-[3-(imidazol-1-yl)propoxy]phenyl}methyl)-2-methyl-1,4-oxazepane
• 别名: 4-{4-[3-(1H-imidazol-1-yl)propoxy]benzyl}-2-methyl-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3910731
• LogD (pH = 7.4): 0.8309992
• Log P: 1.9818922
• 摩尔折射率: 96.2285 cm^3
• 极化性: 37.234634 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.93
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7