2-amino-N-cyclopropyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 26605
• 分子式: C14H20N2OS
• 平均质量: 264.3864
• 单一同位素质量: 264.12963427
• SMILES: c1(c(sc2c1CCC(C2)CC)N)C(=O)NC1CC1
• Canonical SMILES: CCC1CCc2c(C1)sc(c2C(=O)NC1CC1)N
• InChI: InChI=1S/C14H20N2OS/c1-2-8-3-6-10-11(7-8)18-13(15)12(10)14(17)16-9-4-5-9/h8-9H,2-7,15H2,1H3,(H,16,17)
• InChIKey: AXFSSFJVDOIFRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-cyclopropyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-amino-N-cyclopropyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-Amino-N-cyclopropyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

登记号

• MDL号: MFCD03422656
• PubChem SID: 160989912
• PubChem CID: 3284955

理论计算性质

• Acid pKa: 15.943939
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.596918
• LogD (pH = 7.4): 3.59692
• Log P: 3.59692
• 摩尔折射率: 74.7803 cm^3
• 极化性: 27.922945 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 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