[(3-chloro-4-methoxyphenyl)methyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 705774
• 分子式: C19H23ClN2O2
• 平均质量: 346.85112
• 单一同位素质量: 346.14480567
• SMILES: N(Cc1cc(c(cc1)OC)Cl)(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1Cl)CN(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C19H23ClN2O2/c1-23-19-5-4-16(11-18(19)20)13-22(14-17-3-2-10-24-17)12-15-6-8-21-9-7-15/h4-9,11,17H,2-3,10,12-14H2,1H3
• InChIKey: BAOZSYFXIPAQQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-4-methoxyphenyl)methyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(3-chloro-4-methoxyphenyl)methyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• 别名: (3-chloro-4-methoxybenzyl)(pyridin-4-ylmethyl)(tetrahydrofuran-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0685283
• LogD (pH = 7.4): 2.7849808
• Log P: 3.2864058
• 摩尔折射率: 96.5791 cm^3
• 极化性: 37.79709 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -1.92
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7