3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1-(3-methylphenyl)urea

• ChemBase编号: 794551
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c12nc(sc1CCCC2NC(=O)Nc1cc(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1nc(s2)C)Nc1cccc(c1)C
• InChI: InChI=1S/C16H19N3OS/c1-10-5-3-6-12(9-10)18-16(20)19-13-7-4-8-14-15(13)17-11(2)21-14/h3,5-6,9,13H,4,7-8H2,1-2H3,(H2,18,19,20)
• InChIKey: KBYCQTVZAWCRMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1-(3-methylphenyl)urea
• IUPAC传统名: 3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1-(3-methylphenyl)urea
• 别名: N-(3-methylphenyl)-N'-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 13.52837
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4730482
• LogD (pH = 7.4): 3.475698
• Log P: 3.475732
• 摩尔折射率: 85.4701 cm^3
• 极化性: 31.955393 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.17
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 2