1-(2,3-dihydro-1H-inden-2-yl)-3-{5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}urea

• ChemBase编号: 692468
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: c1(sc(nn1)Cc1ccc(cc1)C)NC(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccc(cc1)C)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H20N4OS/c1-13-6-8-14(9-7-13)10-18-23-24-20(26-18)22-19(25)21-17-11-15-4-2-3-5-16(15)12-17/h2-9,17H,10-12H2,1H3,(H2,21,22,24,25)
• InChIKey: JNKKWIYHYNXLFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-3-{5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}urea
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-3-{5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}urea
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N'-[5-(4-methylbenzyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.322296
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.143992
• LogD (pH = 7.4): 4.1435056
• Log P: 4.1439986
• 摩尔折射率: 105.8501 cm^3
• 极化性: 38.9328 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 4.24
• LOG S: -5.48
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4