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

• ChemBase编号: 663814
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)N(C)C)NC(=O)NC1CCSC1)C
• Canonical SMILES: O=C(Nc1cc2c(cc1N(C)C)n(c(=O)n2C)C)NC1CSCC1
• InChI: InChI=1S/C16H23N5O2S/c1-19(2)12-8-14-13(20(3)16(23)21(14)4)7-11(12)18-15(22)17-10-5-6-24-9-10/h7-8,10H,5-6,9H2,1-4H3,(H2,17,18,22)
• InChIKey: RYJQBOBRWNCVCM-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-(thiolan-3-yl)urea
• IUPAC传统名: 3-[6-(dimethylamino)-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl]-1-(thiolan-3-yl)urea
• 别名: N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]-N'-(tetrahydro-3-thienyl)urea

理论计算性质

JChem

• Acid pKa: 13.114109
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1077367
• LogD (pH = 7.4): 1.1080807
• Log P: 1.108086
• 摩尔折射率: 98.8333 cm^3
• 极化性: 36.168274 Å^3
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.08
• 极化表面积: 71.3 Å^2
• 可自由旋转的化学键: 3