({4-[2-(dimethylamino)ethoxy]phenyl}methyl)(methyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 705481
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: n1c(scc1)CN(Cc1ccc(cc1)OCCN(C)C)C
• Canonical SMILES: CN(Cc1nccs1)Cc1ccc(cc1)OCCN(C)C
• InChI: InChI=1S/C16H23N3OS/c1-18(2)9-10-20-15-6-4-14(5-7-15)12-19(3)13-16-17-8-11-21-16/h4-8,11H,9-10,12-13H2,1-3H3
• InChIKey: ZTUJWTJMHUZPHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[2-(dimethylamino)ethoxy]phenyl}methyl)(methyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: ({4-[2-(dimethylamino)ethoxy]phenyl}methyl)(methyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: N,N-dimethyl-2-(4-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.079121
• LogD (pH = 7.4): 0.763718
• Log P: 2.2320483
• 摩尔折射率: 88.231 cm^3
• 极化性: 34.312145 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -2.94
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8