1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea

• ChemBase编号: 851283
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: N1(c2cc(NC(=O)N[C@@H]3[C@@H](N4CCCC4)COC3)ccc2OCC1=O)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)N(C)C(=O)CO2)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C18H24N4O4/c1-21-14-8-12(4-5-16(14)26-11-17(21)23)19-18(24)20-13-9-25-10-15(13)22-6-2-3-7-22/h4-5,8,13,15H,2-3,6-7,9-11H2,1H3,(H2,19,20,24)/t13-,15-/m0/s1
• InChIKey: BLMVPQHXYCEMJU-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• IUPAC传统名: 1-(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• 别名: N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N'-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.812699
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3944802
• LogD (pH = 7.4): -0.63040566
• Log P: 0.071996585
• 摩尔折射率: 96.3524 cm^3
• 极化性: 36.71868 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.08
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 3