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

• ChemBase编号: 241106
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)c1c(N)sc2c1CCC(C2)C
• InChI: InChI=1S/C18H21NO3S/c1-10-4-5-14-15(6-10)23-18(19)16(14)17(20)11-7-12(21-2)9-13(8-11)22-3/h7-10H,4-6,19H2,1-3H3
• InChIKey: OEYBEDPNONVHAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethoxybenzoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• IUPAC传统名: 3-(3,5-dimethoxybenzoyl)-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)(3,5-dimethoxyphenyl)methanone

登记号

• MDL号: MFCD06364482
• PubChem SID: 164297016
• PubChem CID: 4961585

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.756481
• LogD (pH = 7.4): 4.756481
• Log P: 4.756481
• 摩尔折射率: 92.4949 cm^3
• 极化性: 35.131336 Å^3
• 极化表面积: 61.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 162 - 164°C
• 疏水性(logP): 4.99

产品相关信息

• 纯度: 95%