2-amino-N-cyclopentyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 26598
• 分子式: C15H22N2OS
• 平均质量: 278.41298
• 单一同位素质量: 278.14528433
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)NC1CCCC1
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)NC1CCCC1)N
• InChI: InChI=1S/C15H22N2OS/c1-9-6-7-11-12(8-9)19-14(16)13(11)15(18)17-10-4-2-3-5-10/h9-10H,2-8,16H2,1H3,(H,17,18)
• InChIKey: CIHLDIUSCNHWKX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03422649
• PubChem SID: 160989905
• PubChem CID: 4470092

理论计算性质

• Acid pKa: 15.944503
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0414853
• LogD (pH = 7.4): 4.0414886
• Log P: 4.0414886
• 摩尔折射率: 79.3813 cm^3
• 极化性: 29.759588 Å^3
• 极化表面积: 55.12 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