4-[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]-1,4-oxazepan-6-ol

• ChemBase编号: 458228
• 分子式: C19H27NO5
• 平均质量: 349.42138
• 单一同位素质量: 349.18892297
• SMILES: C(=O)(N1CC(O)COCC1)C1(c2cc(c(cc2)OC)OC)CCCC1
• Canonical SMILES: COc1cc(ccc1OC)C1(CCCC1)C(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C19H27NO5/c1-23-16-6-5-14(11-17(16)24-2)19(7-3-4-8-19)18(22)20-9-10-25-13-15(21)12-20/h5-6,11,15,21H,3-4,7-10,12-13H2,1-2H3
• InChIKey: DXYUAWAHYMNZKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]-1,4-oxazepan-6-ol
• 别名: 4-{[1-(3,4-dimethoxyphenyl)cyclopentyl]carbonyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6116375
• LogD (pH = 7.4): 1.6116376
• Log P: 1.6116377
• 摩尔折射率: 93.4199 cm^3
• 极化性: 36.710056 Å^3
• 极化表面积: 68.23 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: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.14
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 4