3-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea

• ChemBase编号: 425338
• 分子式: C16H19N5O4S
• 平均质量: 377.41816
• 单一同位素质量: 377.11577511
• SMILES: c1(=O)[nH]c2c([nH]1)cc(NC(=O)N(Cc1nccs1)CCOC)c(c2)OC
• Canonical SMILES: COCCN(C(=O)Nc1cc2[nH]c(=O)[nH]c2cc1OC)Cc1nccs1
• InChI: InChI=1S/C16H19N5O4S/c1-24-5-4-21(9-14-17-3-6-26-14)16(23)20-12-7-10-11(8-13(12)25-2)19-15(22)18-10/h3,6-8H,4-5,9H2,1-2H3,(H,20,23)(H2,18,19,22)
• InChIKey: HOIGOBSEGBNACW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea
• IUPAC传统名: 3-(6-methoxy-2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)-1-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea
• 别名: N-(2-methoxyethyl)-N'-(6-methoxy-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N-(1,3-thiazol-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.695904
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.74851847
• LogD (pH = 7.4): 0.7486886
• Log P: 0.7487119
• 摩尔折射率: 99.9826 cm^3
• 极化性: 36.030895 Å^3
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.86
• LOG S: -3.54
• 极化表面积: 112.34 Å^2
• 可自由旋转的化学键: 7