{4-[2-(2-methoxy-4-methylphenoxy)ethyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 436561
• 分子式: C16H25NO4
• 平均质量: 295.374
• 单一同位素质量: 295.17835829
• SMILES: N1(CC(COCC1)CO)CCOc1c(cc(cc1)C)OC
• Canonical SMILES: OCC1COCCN(C1)CCOc1ccc(cc1OC)C
• InChI: InChI=1S/C16H25NO4/c1-13-3-4-15(16(9-13)19-2)21-8-6-17-5-7-20-12-14(10-17)11-18/h3-4,9,14,18H,5-8,10-12H2,1-2H3
• InChIKey: XLJGUSVHFWOQHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[2-(2-methoxy-4-methylphenoxy)ethyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[2-(2-methoxy-4-methylphenoxy)ethyl]-1,4-oxazepan-6-yl}methanol
• 别名: {4-[2-(2-methoxy-4-methylphenoxy)ethyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.358578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8632061
• LogD (pH = 7.4): 0.84708405
• Log P: 1.3351526
• 摩尔折射率: 81.9689 cm^3
• 极化性: 32.13505 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.17
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6