N-[(5-chloro-2-fluorophenyl)methyl]-N,2,2-trimethyloxan-4-amine

• ChemBase编号: 819450
• 分子式: C15H21ClFNO
• 平均质量: 285.7847432
• 单一同位素质量: 285.1295702
• SMILES: c1(CN(C2CC(OCC2)(C)C)C)c(ccc(c1)Cl)F
• Canonical SMILES: CN(C1CCOC(C1)(C)C)Cc1cc(Cl)ccc1F
• InChI: InChI=1S/C15H21ClFNO/c1-15(2)9-13(6-7-19-15)18(3)10-11-8-12(16)4-5-14(11)17/h4-5,8,13H,6-7,9-10H2,1-3H3
• InChIKey: PRNBXJNZIICLAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-fluorophenyl)methyl]-N,2,2-trimethyloxan-4-amine
• IUPAC传统名: N-[(5-chloro-2-fluorophenyl)methyl]-N,2,2-trimethyloxan-4-amine
• 别名: (5-chloro-2-fluorobenzyl)(2,2-dimethyltetrahydro-2H-pyran-4-yl)methylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.49158844
• LogD (pH = 7.4): 2.2514606
• Log P: 3.319727
• 摩尔折射率: 77.1544 cm^3
• 极化性: 29.91294 Å^3
• 极化表面积: 12.47 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: 2
• 质子供体: 0
• Log P: 3.77
• LOG S: -3.5
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 3