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

• ChemBase编号: 242393
• 分子式: C17H19NOS
• 平均质量: 285.40386
• 单一同位素质量: 285.11873523
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)c1cc(ccc1)C
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)c1cccc(c1)C)N
• InChI: InChI=1S/C17H19NOS/c1-10-4-3-5-12(8-10)16(19)15-13-7-6-11(2)9-14(13)20-17(15)18/h3-5,8,11H,6-7,9,18H2,1-2H3
• InChIKey: LVFUJBNKVVMXQX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06370781
• PubChem SID: 164298303
• PubChem CID: 4961650

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.585245
• LogD (pH = 7.4): 5.585245
• Log P: 5.585245
• 摩尔折射率: 84.6097 cm^3
• 极化性: 31.850891 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): 5.506

产品相关信息

• 纯度: 95%