3-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]urea

• ChemBase编号: 499210
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(c(c(c2c(c1)[nH]cn2)C)C)NC(=O)NCC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)Nc1cc2[nH]cnc2c(c1C)C
• InChI: InChI=1S/C18H22N4O2S/c1-11-12(2)17-16(20-10-21-17)7-15(11)22-18(24)19-8-13(9-23)6-14-4-3-5-25-14/h3-5,7,10,13,23H,6,8-9H2,1-2H3,(H,20,21)(H2,19,22,24)
• InChIKey: JFIDWVFLWAXLFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]urea
• IUPAC传统名: 3-(6,7-dimethyl-3H-1,3-benzodiazol-5-yl)-1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]urea
• 别名: N-(4,5-dimethyl-1H-benzimidazol-6-yl)-N'-[3-hydroxy-2-(2-thienylmethyl)propyl]urea

理论计算性质

JChem

• Acid pKa: 12.655114
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.0001287
• LogD (pH = 7.4): 2.6963835
• Log P: 2.754623
• 摩尔折射率: 100.8013 cm^3
• 极化性: 38.573246 Å^3
• 极化表面积: 90.04 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: 4
• Log P: 2.81
• LOG S: -4.21
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 6