3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]urea

• ChemBase编号: 646165
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)NC(=O)NCC(Cc1cscc1)CO)C
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C18H22N4O3S/c1-21-15-4-3-14(8-16(15)22(2)18(21)25)20-17(24)19-9-13(10-23)7-12-5-6-26-11-12/h3-6,8,11,13,23H,7,9-10H2,1-2H3,(H2,19,20,24)
• InChIKey: SWWALRXRBAVLHU-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-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]urea
• IUPAC传统名: 3-(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)-1-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]urea
• 别名: N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N'-[3-hydroxy-2-(3-thienylmethyl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.3963585
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.571245
• LogD (pH = 7.4): 1.5712445
• Log P: 1.571245
• 摩尔折射率: 102.0389 cm^3
• 极化性: 37.89779 Å^3
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.3
• LOG S: -3.89
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 6