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

• ChemBase编号: 26730
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: c1(c(sc2c1CCC(C2)CC)N)C(=O)N1CCOCC1
• Canonical SMILES: CCC1CCc2c(C1)sc(c2C(=O)N1CCOCC1)N
• InChI: InChI=1S/C15H22N2O2S/c1-2-10-3-4-11-12(9-10)20-14(16)13(11)15(18)17-5-7-19-8-6-17/h10H,2-9,16H2,1H3
• InChIKey: CIEKONWSZVVTGO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 590351-57-8
• MDL号: MFCD03945522
• PubChem SID: 160990037
• PubChem CID: 3277686

理论计算性质

• Acid pKa: 19.912464
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.136531
• LogD (pH = 7.4): 3.136531
• Log P: 3.136531
• 摩尔折射率: 81.5403 cm^3
• 极化性: 30.476944 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 2
• 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