1-[3-(3-ethylphenoxy)propyl]-1-methyl-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase编号: 830181
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C(=O)(Nc1cc2c(NC(=O)CO2)cc1)N(CCCOc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)OCCCN(C(=O)Nc1ccc2c(c1)OCC(=O)N2)C
• InChI: InChI=1S/C21H25N3O4/c1-3-15-6-4-7-17(12-15)27-11-5-10-24(2)21(26)22-16-8-9-18-19(13-16)28-14-20(25)23-18/h4,6-9,12-13H,3,5,10-11,14H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: RFFQFIWUPMJHJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-ethylphenoxy)propyl]-1-methyl-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
• IUPAC传统名: 1-[3-(3-ethylphenoxy)propyl]-1-methyl-3-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)urea
• 别名: N-[3-(3-ethylphenoxy)propyl]-N-methyl-N'-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

理论计算性质

JChem

• Acid pKa: 11.6586895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.76813
• LogD (pH = 7.4): 2.7681077
• Log P: 2.7681303
• 摩尔折射率: 109.218 cm^3
• 极化性: 40.584717 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.21
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7