3-(4-bromobenzoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

• ChemBase编号: 240821
• 分子式: C16H16BrNOS
• 平均质量: 350.27334
• 单一同位素质量: 349.01359714
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)c1ccc(cc1)Br
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)c1ccc(cc1)Br)N
• InChI: InChI=1S/C16H16BrNOS/c1-9-2-7-12-13(8-9)20-16(18)14(12)15(19)10-3-5-11(17)6-4-10/h3-6,9H,2,7-8,18H2,1H3
• InChIKey: WPAFOYNQSRQPDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-bromobenzoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• IUPAC传统名: 3-(4-bromobenzoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• 别名: (2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothien-3-yl)(4-bromophenyl)methanone

登记号

• MDL号: MFCD06363452
• PubChem SID: 164296731
• PubChem CID: 4868420

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.840576
• LogD (pH = 7.4): 5.840576
• Log P: 5.840576
• 摩尔折射率: 87.1913 cm^3
• 极化性: 32.84186 Å^3
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.91

产品相关信息

• 纯度: 95%