1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 768014
• 分子式: C16H20N6O3S
• 平均质量: 376.4334
• 单一同位素质量: 376.13175953
• SMILES: c1(=O)n(c2c(n1C)cc(NC(=O)NCc1nnc(s1)CC)c(c2)OC)C
• Canonical SMILES: COc1cc2c(cc1NC(=O)NCc1nnc(s1)CC)n(c(=O)n2C)C
• InChI: InChI=1S/C16H20N6O3S/c1-5-13-19-20-14(26-13)8-17-15(23)18-9-6-10-11(7-12(9)25-4)22(3)16(24)21(10)2/h6-7H,5,8H2,1-4H3,(H2,17,18,23)
• InChIKey: ZRCVXKZCDHTKLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(6-methoxy-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)urea
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N'-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 11.849797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.601862
• LogD (pH = 7.4): 0.6018493
• Log P: 0.60186404
• 摩尔折射率: 99.4646 cm^3
• 极化性: 36.223537 Å^3
• 极化表面积: 99.69 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: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -3.0
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 5