3-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-1-methyl-1-(thiophen-3-ylmethyl)urea

• ChemBase编号: 793341
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)N(C)C)NC(=O)N(Cc1cscc1)C)C
• Canonical SMILES: O=C(N(Cc1cscc1)C)Nc1cc2c(cc1N(C)C)n(c(=O)n2C)C
• InChI: InChI=1S/C18H23N5O2S/c1-20(2)14-9-16-15(22(4)18(25)23(16)5)8-13(14)19-17(24)21(3)10-12-6-7-26-11-12/h6-9,11H,10H2,1-5H3,(H,19,24)
• InChIKey: SUNDPINNWAOKEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-1-methyl-1-(thiophen-3-ylmethyl)urea
• IUPAC传统名: 3-[6-(dimethylamino)-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl]-1-methyl-1-(thiophen-3-ylmethyl)urea
• 别名: N'-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]-N-methyl-N-(3-thienylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.984497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1995378
• LogD (pH = 7.4): 2.1998787
• Log P: 2.199884
• 摩尔折射率: 105.7067 cm^3
• 极化性: 38.397854 Å^3
• 极化表面积: 59.13 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: 2
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.79
• 极化表面积: 62.51 Å^2
• 可自由旋转的化学键: 4