2-amino-N-cyclopropyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 26607
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: c1(c(sc2c1CCC(C2)C(CC)(C)C)N)C(=O)NC1CC1
• Canonical SMILES: CCC(C1CCc2c(C1)sc(c2C(=O)NC1CC1)N)(C)C
• InChI: InChI=1S/C17H26N2OS/c1-4-17(2,3)10-5-8-12-13(9-10)21-15(18)14(12)16(20)19-11-6-7-11/h10-11H,4-9,18H2,1-3H3,(H,19,20)
• InChIKey: UBOLKCLLCGIVCA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03422658
• PubChem SID: 160989914
• PubChem CID: 4636195

理论计算性质

• Acid pKa: 15.942837
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.628553
• LogD (pH = 7.4): 4.628555
• Log P: 4.628555
• 摩尔折射率: 88.405 cm^3
• 极化性: 33.435875 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4
• 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