6-tert-butyl-3-(3-fluorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

• ChemBase编号: 240829
• 分子式: C19H22FNOS
• 平均质量: 331.4474832
• 单一同位素质量: 331.14061355
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)c1c(N)sc2c1CCC(C2)C(C)(C)C
• InChI: InChI=1S/C19H22FNOS/c1-19(2,3)12-7-8-14-15(10-12)23-18(21)16(14)17(22)11-5-4-6-13(20)9-11/h4-6,9,12H,7-8,10,21H2,1-3H3
• InChIKey: QMNUABQTEYKEST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-3-(3-fluorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• IUPAC传统名: 6-tert-butyl-3-(3-fluorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• 别名: (2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothien-3-yl)(3-fluorophenyl)methanone

登记号

• MDL号: MFCD06363454
• PubChem SID: 164296739
• PubChem CID: 4868422

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.2461605
• LogD (pH = 7.4): 6.2461605
• Log P: 6.2461605
• 摩尔折射率: 93.4096 cm^3
• 极化性: 35.267933 Å^3
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 6.517

产品相关信息

• 纯度: 95%