1-[2-(2,5-dimethylphenoxy)ethyl]-1-methyl-3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

• ChemBase编号: 638077
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)N(CCOc1c(ccc(c1)C)C)C)cc2)C
• Canonical SMILES: Cc1ccc(c(c1)OCCN(C(=O)Nc1ccc2c(c1)oc(=O)n2C)C)C
• InChI: InChI=1S/C20H23N3O4/c1-13-5-6-14(2)17(11-13)26-10-9-22(3)19(24)21-15-7-8-16-18(12-15)27-20(25)23(16)4/h5-8,11-12H,9-10H2,1-4H3,(H,21,24)
• InChIKey: FKQCNSHCUZZOGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,5-dimethylphenoxy)ethyl]-1-methyl-3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea
• IUPAC传统名: 1-[2-(2,5-dimethylphenoxy)ethyl]-1-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea
• 别名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-N'-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.050857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.218102
• LogD (pH = 7.4): 3.218101
• Log P: 3.218102
• 摩尔折射率: 103.3478 cm^3
• 极化性: 38.664825 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.57
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 5