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

• ChemBase编号: 26623
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)N1CCOCC1
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)N1CCOCC1)N
• InChI: InChI=1S/C14H20N2O2S/c1-9-2-3-10-11(8-9)19-13(15)12(10)14(17)16-4-6-18-7-5-16/h9H,2-8,15H2,1H3
• InChIKey: MCKKDDMCGKBVNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• IUPAC传统名: 6-methyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• 别名: 6-methyl-3-(morpholin-4-ylcarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine; 6-Methyl-3-(morpholin-4-ylcarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-ylamine

登记号

• CAS号: 590376-48-0
• MDL号: MFCD00782335
• PubChem SID: 160989930
• PubChem CID: 4470335

理论计算性质

• Acid pKa: 19.914867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6919625
• LogD (pH = 7.4): 2.6919625
• Log P: 2.6919625
• 摩尔折射率: 76.9393 cm^3
• 极化性: 28.64428 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false