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

• ChemBase编号: 241116
• 分子式: C20H25NOS
• 平均质量: 327.4836
• 单一同位素质量: 327.16568543
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)c1c(N)sc2c1CCC(C2)C(C)(C)C
• InChI: InChI=1S/C20H25NOS/c1-12-5-7-13(8-6-12)18(22)17-15-10-9-14(20(2,3)4)11-16(15)23-19(17)21/h5-8,14H,9-11,21H2,1-4H3
• InChIKey: KPVAMJRCFGIMAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• IUPAC传统名: 6-tert-butyl-3-(4-methylbenzoyl)-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)(4-methylphenyl)methanone

登记号

• MDL号: MFCD06364481
• PubChem SID: 164297026
• PubChem CID: 4961586

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.61688
• LogD (pH = 7.4): 6.61688
• Log P: 6.61688
• 摩尔折射率: 98.2344 cm^3
• 极化性: 37.381233 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): 6.833

产品相关信息

• 纯度: 95%