4-{[(2R,5S)-5-[(3-fluoro-4-methoxyphenyl)methyl]oxolan-2-yl]methyl}-1,4-oxazepane

• ChemBase编号: 341700
• 分子式: C18H26FNO3
• 平均质量: 323.4023432
• 单一同位素质量: 323.18967192
• SMILES: O1[C@@H](CN2CCCOCC2)CC[C@H]1Cc1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C[C@@H]1CC[C@@H](O1)CN1CCOCCC1
• InChI: InChI=1S/C18H26FNO3/c1-21-18-6-3-14(12-17(18)19)11-15-4-5-16(23-15)13-20-7-2-9-22-10-8-20/h3,6,12,15-16H,2,4-5,7-11,13H2,1H3/t15-,16+/m0/s1
• InChIKey: QKHHGBLLBUULKR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2R,5S)-5-[(3-fluoro-4-methoxyphenyl)methyl]oxolan-2-yl]methyl}-1,4-oxazepane
• IUPAC传统名: 4-{[(2R,5S)-5-[(3-fluoro-4-methoxyphenyl)methyl]oxolan-2-yl]methyl}-1,4-oxazepane
• 别名: 4-{[(2R*,5S*)-5-(3-fluoro-4-methoxybenzyl)tetrahydrofuran-2-yl]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): -0.3381014
• LogD (pH = 7.4): 1.4187379
• Log P: 2.5081499
• 摩尔折射率: 87.9001 cm^3
• 极化性: 34.14904 Å^3
• 极化表面积: 30.93 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: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.04
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 5