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

• ChemBase编号: 317923
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)NCCN1c3c(CCC1)cccc3)cc2)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCC(=O)N2C)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H24N4O3/c1-24-18-9-8-16(13-19(18)28-14-20(24)26)23-21(27)22-10-12-25-11-4-6-15-5-2-3-7-17(15)25/h2-3,5,7-9,13H,4,6,10-12,14H2,1H3,(H2,22,23,27)
• InChIKey: PRUXEPDQHXULGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.307966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0942428
• LogD (pH = 7.4): 2.1401248
• Log P: 2.1407428
• 摩尔折射率: 108.8056 cm^3
• 极化性: 40.31605 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.5
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4