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

• ChemBase编号: 26737
• 分子式: C19H22Cl2N2OS
• 平均质量: 397.36178
• 单一同位素质量: 396.08298969
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)Nc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)NC(=O)c1c(N)sc2c1CCC(C2)C(C)(C)C
• InChI: InChI=1S/C19H22Cl2N2OS/c1-19(2,3)10-4-6-12-15(8-10)25-17(22)16(12)18(24)23-14-7-5-11(20)9-13(14)21/h5,7,9-10H,4,6,8,22H2,1-3H3,(H,23,24)
• InChIKey: QDVVAQXXBAOJQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-tert-butyl-N-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-amino-6-tert-butyl-N-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-Amino-6-tert-butyl-N-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide

登记号

• MDL号: MFCD03945432
• PubChem SID: 160990044
• PubChem CID: 3269500

理论计算性质

• Acid pKa: 10.127929
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.9440684
• LogD (pH = 7.4): 6.9433084
• Log P: 6.9440794
• 摩尔折射率: 107.7608 cm^3
• 极化性: 40.35545 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