3-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase编号: 465986
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(c2c(C)cccc2)CC(CNC(=O)Nc2cc3c(NC(=O)CO3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCC(=O)N2)NCC1CCN(C1)c1ccccc1C
• InChI: InChI=1S/C21H24N4O3/c1-14-4-2-3-5-18(14)25-9-8-15(12-25)11-22-21(27)23-16-6-7-17-19(10-16)28-13-20(26)24-17/h2-7,10,15H,8-9,11-13H2,1H3,(H,24,26)(H2,22,23,27)
• InChIKey: DXWZHXNXBRHNMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.66254
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1503386
• LogD (pH = 7.4): 2.3677535
• Log P: 2.3713913
• 摩尔折射率: 110.3705 cm^3
• 极化性: 40.317806 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: 3
• 质子供体: 3
• Log P: 1.65
• LOG S: -3.38
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4