2-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]-4,6-bis(propan-2-yl)phenol

• ChemBase编号: 497038
• 分子式: C19H29NO4
• 平均质量: 335.43786
• 单一同位素质量: 335.20965841
• SMILES: c1(C(=O)N2CC(COCC2)CO)c(c(cc(c1)C(C)C)C(C)C)O
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cc(cc(c1O)C(C)C)C(C)C
• InChI: InChI=1S/C19H29NO4/c1-12(2)15-7-16(13(3)4)18(22)17(8-15)19(23)20-5-6-24-11-14(9-20)10-21/h7-8,12-14,21-22H,5-6,9-11H2,1-4H3
• InChIKey: YRJLLCMMNWQTCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]-4,6-bis(propan-2-yl)phenol
• IUPAC传统名: 2-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]-4,6-diisopropylphenol
• 别名: 2-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]carbonyl}-4,6-diisopropylphenol

理论计算性质

JChem

• Acid pKa: 8.9596615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.252725
• LogD (pH = 7.4): 3.2411447
• Log P: 3.2528746
• 摩尔折射率: 95.2165 cm^3
• 极化性: 36.30029 Å^3
• 极化表面积: 70.0 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: 2
• Log P: 2.04
• LOG S: -2.81
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4