N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

• ChemBase编号: 820591
• 分子式: C18H22N2OS2
• 平均质量: 346.51008
• 单一同位素质量: 346.11735533
• SMILES: c1(nc2c(s1)CCCC2)C(=O)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCN(C(=O)c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C18H22N2OS2/c1-13-7-9-14(10-8-13)22-12-11-20(2)18(21)17-19-15-5-3-4-6-16(15)23-17/h7-10H,3-6,11-12H2,1-2H3
• InChIKey: CBHKYTGLHOKGLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• IUPAC传统名: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• 别名: N-methyl-N-{2-[(4-methylphenyl)thio]ethyl}-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4498587
• LogD (pH = 7.4): 4.4498596
• Log P: 4.4498596
• 摩尔折射率: 98.7042 cm^3
• 极化性: 37.35677 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.26
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5