1-(2-ethyl-1H-1,3-benzodiazol-6-yl)-3-methyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea

• ChemBase编号: 328595
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(nc(cs1)C)C(N(C(=O)Nc1cc2[nH]c(nc2cc1)CC)C)C
• Canonical SMILES: CCc1nc2c([nH]1)cc(cc2)NC(=O)N(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C17H21N5OS/c1-5-15-20-13-7-6-12(8-14(13)21-15)19-17(23)22(4)11(3)16-18-10(2)9-24-16/h6-9,11H,5H2,1-4H3,(H,19,23)(H,20,21)
• InChIKey: VDXJISHWTPNELP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-1H-1,3-benzodiazol-6-yl)-3-methyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
• IUPAC传统名: 1-(2-ethyl-3H-1,3-benzodiazol-5-yl)-3-methyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
• 别名: N'-(2-ethyl-1H-benzimidazol-6-yl)-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.237753
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.871539
• LogD (pH = 7.4): 2.5643673
• Log P: 2.5911882
• 摩尔折射率: 95.6026 cm^3
• 极化性: 37.06911 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.0
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4