2-amino-6-methyl-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 26616
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)NCc1ccc(cc1)C)N
• InChI: InChI=1S/C18H22N2OS/c1-11-3-6-13(7-4-11)10-20-18(21)16-14-8-5-12(2)9-15(14)22-17(16)19/h3-4,6-7,12H,5,8-10,19H2,1-2H3,(H,20,21)
• InChIKey: YUDADDRHNJOAIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-methyl-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-amino-6-methyl-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-Amino-6-methyl-N-(4-methylbenzyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

登记号

• MDL号: MFCD03422666
• PubChem SID: 160989923
• PubChem CID: 17379207

理论计算性质

• Acid pKa: 15.822056
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.9246798
• LogD (pH = 7.4): 4.924681
• Log P: 4.924681
• 摩尔折射率: 92.6219 cm^3
• 极化性: 34.466137 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