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

• ChemBase编号: 237758
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: c1(c(sc2c1CCC(C2)(C)C)N)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1c(N)sc2c1CCC(C2)(C)C)N1CCOCC1
• InChI: InChI=1S/C15H22N2O2S/c1-15(2)4-3-10-11(9-15)20-13(16)12(10)14(18)17-5-7-19-8-6-17/h3-9,16H2,1-2H3
• InChIKey: GHXPPTQBXRZXJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• IUPAC传统名: 6,6-dimethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-1-benzothiophen-2-amine
• 别名: 6,6-dimethyl-3-[(morpholin-4-yl)carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

登记号

• MDL号: MFCD22375256
• PubChem SID: 164293668
• PubChem CID: 64417862

理论计算性质

• Acid pKa: 19.889986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.992009
• LogD (pH = 7.4): 2.9920096
• Log P: 2.9920096
• 摩尔折射率: 81.4144 cm^3
• 极化性: 30.476934 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

理化性质

• 熔点: 138 - 140°C
• 疏水性(logP): 2.458

产品相关信息

• 纯度: 95%