[(2-butoxy-3-methoxyphenyl)methyl][(6-chloropyridin-3-yl)methyl]amine

• ChemBase编号: 688304
• 分子式: C18H23ClN2O2
• 平均质量: 334.84042
• 单一同位素质量: 334.14480567
• SMILES: n1c(Cl)ccc(c1)CNCc1c(c(OC)ccc1)OCCCC
• Canonical SMILES: CCCCOc1c(CNCc2ccc(nc2)Cl)cccc1OC
• InChI: InChI=1S/C18H23ClN2O2/c1-3-4-10-23-18-15(6-5-7-16(18)22-2)13-20-11-14-8-9-17(19)21-12-14/h5-9,12,20H,3-4,10-11,13H2,1-2H3
• InChIKey: CTMIVJUYSINOKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butoxy-3-methoxyphenyl)methyl][(6-chloropyridin-3-yl)methyl]amine
• IUPAC传统名: [(2-butoxy-3-methoxyphenyl)methyl][(6-chloropyridin-3-yl)methyl]amine
• 别名: (2-butoxy-3-methoxybenzyl)[(6-chloropyridin-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4932077
• LogD (pH = 7.4): 3.2219765
• Log P: 3.8711736
• 摩尔折射率: 94.4278 cm^3
• 极化性: 36.713257 Å^3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.38
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 9