(2-{[(3-chloro-5-fluoro-4-methoxyphenyl)methyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine

• ChemBase编号: 770734
• 分子式: C17H22ClFN2OS
• 平均质量: 356.8857832
• 单一同位素质量: 356.11254023
• SMILES: c1(c(cc(cc1Cl)CN(Cc1cscc1)CCN(C)C)F)OC
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN(Cc1ccsc1)CCN(C)C
• InChI: InChI=1S/C17H22ClFN2OS/c1-20(2)5-6-21(10-13-4-7-23-12-13)11-14-8-15(18)17(22-3)16(19)9-14/h4,7-9,12H,5-6,10-11H2,1-3H3
• InChIKey: SWGUUWNVXLOBEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(3-chloro-5-fluoro-4-methoxyphenyl)methyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine
• IUPAC传统名: (2-{[(3-chloro-5-fluoro-4-methoxyphenyl)methyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine
• 别名: N-(3-chloro-5-fluoro-4-methoxybenzyl)-N',N'-dimethyl-N-(3-thienylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.74196285
• LogD (pH = 7.4): 2.2961493
• Log P: 4.0272775
• 摩尔折射率: 95.8226 cm^3
• 极化性: 36.75019 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.33
• LOG S: -4.49
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8