[(2,2-dimethyloxan-4-yl)methyl]({[2-(2-methylphenoxy)pyridin-3-yl]methyl})amine

• ChemBase编号: 463835
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c1(Oc2c(C)cccc2)c(CNCC2CC(OCC2)(C)C)cccn1
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNCC1CCOC(C1)(C)C
• InChI: InChI=1S/C21H28N2O2/c1-16-7-4-5-9-19(16)25-20-18(8-6-11-23-20)15-22-14-17-10-12-24-21(2,3)13-17/h4-9,11,17,22H,10,12-15H2,1-3H3
• InChIKey: JIMAOTAHEYSCLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyloxan-4-yl)methyl]({[2-(2-methylphenoxy)pyridin-3-yl]methyl})amine
• IUPAC传统名: [(2,2-dimethyloxan-4-yl)methyl]({[2-(2-methylphenoxy)pyridin-3-yl]methyl})amine
• 别名: 1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89735883
• LogD (pH = 7.4): 2.1204193
• Log P: 4.041027
• 摩尔折射率: 101.0951 cm^3
• 极化性: 39.60091 Å^3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 6