4-{[(2R,5S)-5-(pyridin-4-ylmethyl)oxolan-2-yl]methyl}-1,4-oxazepane

• ChemBase编号: 682802
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: O1[C@@H](CN2CCCOCC2)CC[C@H]1Cc1ccncc1
• Canonical SMILES: C1OCCN(CC1)C[C@H]1CC[C@H](O1)Cc1ccncc1
• InChI: InChI=1S/C16H24N2O2/c1-8-18(9-11-19-10-1)13-16-3-2-15(20-16)12-14-4-6-17-7-5-14/h4-7,15-16H,1-3,8-13H2/t15-,16+/m0/s1
• InChIKey: UCIOJGVLSJVTKO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2R,5S)-5-(pyridin-4-ylmethyl)oxolan-2-yl]methyl}-1,4-oxazepane
• IUPAC传统名: 4-{[(2R,5S)-5-(pyridin-4-ylmethyl)oxolan-2-yl]methyl}-1,4-oxazepane
• 别名: 4-{[(2R*,5S*)-5-(pyridin-4-ylmethyl)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): -1.7453048
• LogD (pH = 7.4): 0.22762436
• Log P: 1.3054467
• 摩尔折射率: 79.0636 cm^3
• 极化性: 31.058907 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -0.2
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4