1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

• ChemBase编号: 457964
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(c2cc(NC(=O)NCC(c3ccc(cc3)C)N(C)C)ccc2OCC1=O)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)N(C)C(=O)CO2)NCC(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C21H26N4O3/c1-14-5-7-15(8-6-14)18(24(2)3)12-22-21(27)23-16-9-10-19-17(11-16)25(4)20(26)13-28-19/h5-11,18H,12-13H2,1-4H3,(H2,22,23,27)
• InChIKey: RUACZFHBBVWVOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea
• IUPAC传统名: 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)urea
• 别名: N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.855399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.66449434
• LogD (pH = 7.4): 1.1066467
• Log P: 2.062827
• 摩尔折射率: 109.7205 cm^3
• 极化性: 41.418877 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 2.83
• LOG S: -4.41
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5