4-(3,5-difluoropyridine-2-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 786714
• 分子式: C16H21F2N3O3
• 平均质量: 341.3530464
• 单一同位素质量: 341.15509799
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C16H21F2N3O3/c17-12-7-13(18)14(19-8-12)15(22)21-5-6-24-11-16(23,10-21)9-20-3-1-2-4-20/h7-8,23H,1-6,9-11H2
• InChIKey: VOVURROSUXBXPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-difluoropyridine-2-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(3,5-difluoropyridine-2-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[(3,5-difluoropyridin-2-yl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9653425
• LogD (pH = 7.4): -1.3616521
• Log P: 0.22419532
• 摩尔折射率: 83.3204 cm^3
• 极化性: 31.593513 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.73
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3