2-(naphthalen-2-yloxy)-1-(1,4-oxazepan-4-yl)propan-1-one

• ChemBase编号: 357131
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: C(=O)(N1CCCOCC1)C(Oc1cc2c(cc1)cccc2)C
• Canonical SMILES: CC(C(=O)N1CCOCCC1)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C18H21NO3/c1-14(18(20)19-9-4-11-21-12-10-19)22-17-8-7-15-5-2-3-6-16(15)13-17/h2-3,5-8,13-14H,4,9-12H2,1H3
• InChIKey: FLZWMGXQVVSFLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(naphthalen-2-yloxy)-1-(1,4-oxazepan-4-yl)propan-1-one
• IUPAC传统名: 2-(naphthalen-2-yloxy)-1-(1,4-oxazepan-4-yl)propan-1-one
• 别名: 4-[2-(2-naphthyloxy)propanoyl]-1,4-oxazepane

理论计算性质

JChem

• Acid pKa: 17.27003
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3336678
• LogD (pH = 7.4): 2.3336678
• Log P: 2.3336678
• 摩尔折射率: 85.1054 cm^3
• 极化性: 34.418747 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.72
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3