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

• ChemBase编号: 26600
• 分子式: C18H28N2OS
• 平均质量: 320.49272
• 单一同位素质量: 320.19223453
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1c(N)sc2c1CCC(C2)C(C)(C)C)NC1CCCC1
• InChI: InChI=1S/C18H28N2OS/c1-18(2,3)11-8-9-13-14(10-11)22-16(19)15(13)17(21)20-12-6-4-5-7-12/h11-12H,4-10,19H2,1-3H3,(H,20,21)
• InChIKey: FNQJNEMOSUOKMM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03422651
• PubChem SID: 160989907
• PubChem CID: 4476441

理论计算性质

• Acid pKa: 15.9428835
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.07312
• LogD (pH = 7.4): 5.0731235
• Log P: 5.0731235
• 摩尔折射率: 93.006 cm^3
• 极化性: 35.275246 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: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false