[(3-chloro-4-methoxyphenyl)methyl](methyl)(oxan-4-ylmethyl)amine

• ChemBase编号: 734659
• 分子式: C15H22ClNO2
• 平均质量: 283.79368
• 单一同位素质量: 283.13390663
• SMILES: c1(c(ccc(c1)CN(CC1CCOCC1)C)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)CN(CC1CCOCC1)C
• InChI: InChI=1S/C15H22ClNO2/c1-17(10-12-5-7-19-8-6-12)11-13-3-4-15(18-2)14(16)9-13/h3-4,9,12H,5-8,10-11H2,1-2H3
• InChIKey: WJIAYHPTKADEOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-4-methoxyphenyl)methyl](methyl)(oxan-4-ylmethyl)amine
• IUPAC传统名: [(3-chloro-4-methoxyphenyl)methyl](methyl)(oxan-4-ylmethyl)amine
• 别名: (3-chloro-4-methoxybenzyl)methyl(tetrahydro-2H-pyran-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.58308184
• LogD (pH = 7.4): 0.7560024
• Log P: 2.7828028
• 摩尔折射率: 79.1622 cm^3
• 极化性: 30.947298 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.71
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5