4-(2,4-difluorobenzoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 619127
• 分子式: C17H22F2N2O3
• 平均质量: 340.3649864
• 单一同位素质量: 340.15984901
• SMILES: C(=O)(c1c(cc(cc1)F)F)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H22F2N2O3/c18-13-3-4-14(15(19)9-13)16(22)21-7-8-24-12-17(23,11-21)10-20-5-1-2-6-20/h3-4,9,23H,1-2,5-8,10-12H2
• InChIKey: FIAXSMWHIPVKNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-difluorobenzoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(2,4-difluorobenzoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(2,4-difluorobenzoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1584172
• LogD (pH = 7.4): -0.57800704
• Log P: 1.0560174
• 摩尔折射率: 85.8493 cm^3
• 极化性: 32.418392 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -3.18
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3