1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]urea

• ChemBase编号: 535326
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1c2c(OCC1=O)cc(NC(=O)NC(CN1Cc3c(CC1)cccc3)C)cc2
• Canonical SMILES: CC(NC(=O)Nc1ccc2c(c1)OCC(=O)N2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H24N4O3/c1-14(11-25-9-8-15-4-2-3-5-16(15)12-25)22-21(27)23-17-6-7-18-19(10-17)28-13-20(26)24-18/h2-7,10,14H,8-9,11-13H2,1H3,(H,24,26)(H2,22,23,27)
• InChIKey: TZSQDCRKWDUENV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]urea
• IUPAC传统名: 3-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-1-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)urea
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-N'-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

理论计算性质

JChem

• Acid pKa: 11.661967
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.37650335
• LogD (pH = 7.4): 1.3866137
• Log P: 2.082036
• 摩尔折射率: 109.6216 cm^3
• 极化性: 40.69378 Å^3
• 极化表面积: 82.7 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: 4
• 质子供体: 3
• Log P: 1.84
• LOG S: -3.54
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4