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

• ChemBase编号: 425964
• 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)ccc(c2)NC(=O)NCC(c1sccc1)N(C)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)n(C)c(=O)n2C)NCC(c1cccs1)N(C)C
• InChI: InChI=1S/C18H23N5O2S/c1-21(2)15(16-6-5-9-26-16)11-19-17(24)20-12-7-8-13-14(10-12)23(4)18(25)22(13)3/h5-10,15H,11H2,1-4H3,(H2,19,20,24)
• InChIKey: RJLZZUHUGYGOFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3908615
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.38562897
• LogD (pH = 7.4): 1.3782328
• Log P: 2.079015
• 摩尔折射率: 103.8548 cm^3
• 极化性: 38.77696 Å^3
• 极化表面积: 67.92 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: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.08
• 极化表面积: 71.3 Å^2
• 可自由旋转的化学键: 5