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

• ChemBase编号: 425023
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: c1(CN(C(=O)Nc2cc3[nH]c(=O)[nH]c3cc2OC)C)c(onc1C)C
• Canonical SMILES: COc1cc2[nH]c(=O)[nH]c2cc1NC(=O)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C16H19N5O4/c1-8-10(9(2)25-20-8)7-21(3)16(23)19-13-5-11-12(6-14(13)24-4)18-15(22)17-11/h5-6H,7H2,1-4H3,(H,19,23)(H2,17,18,22)
• InChIKey: OCGXSSYRFPHKOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.726733
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7591623
• LogD (pH = 7.4): 0.7591851
• Log P: 0.75920504
• 摩尔折射率: 95.5869 cm^3
• 极化性: 33.3582 Å^3
• 极化表面积: 108.73 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: 5
• 质子供体: 3
• Log P: 1.05
• LOG S: -2.62
• 极化表面积: 116.25 Å^2
• 可自由旋转的化学键: 4