[(4-fluoro-3-methoxyphenyl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine

• ChemBase编号: 787503
• 分子式: C15H19FN2OS
• 平均质量: 294.3875632
• 单一同位素质量: 294.12021246
• SMILES: n1c(c(sc1)CCN(Cc1cc(c(cc1)F)OC)C)C
• Canonical SMILES: COc1cc(ccc1F)CN(CCc1scnc1C)C
• InChI: InChI=1S/C15H19FN2OS/c1-11-15(20-10-17-11)6-7-18(2)9-12-4-5-13(16)14(8-12)19-3/h4-5,8,10H,6-7,9H2,1-3H3
• InChIKey: UKEKWKSVLWHWER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluoro-3-methoxyphenyl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• IUPAC传统名: [(4-fluoro-3-methoxyphenyl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• 别名: (4-fluoro-3-methoxybenzyl)methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.13587274
• LogD (pH = 7.4): 1.5896578
• Log P: 2.8354099
• 摩尔折射率: 80.3423 cm^3
• 极化性: 30.452312 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.63
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6