3-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

• ChemBase编号: 649145
• 分子式: C19H22N4O5
• 平均质量: 386.40178
• 单一同位素质量: 386.15901982
• SMILES: N1(c2cc(NC(=O)N[C@@H]3[C@H](Cc4onc(c4)C)COC3)ccc2OCC1=O)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)N(C)C(=O)CO2)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H22N4O5/c1-11-5-14(28-22-11)6-12-8-26-9-15(12)21-19(25)20-13-3-4-17-16(7-13)23(2)18(24)10-27-17/h3-5,7,12,15H,6,8-10H2,1-2H3,(H2,20,21,25)/t12-,15+/m1/s1
• InChIKey: LTZWUNORZSWFGV-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea
• IUPAC传统名: 3-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)urea
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-N'-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.822053
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.034552623
• LogD (pH = 7.4): -0.034547526
• Log P: -0.034547307
• 摩尔折射率: 101.1649 cm^3
• 极化性: 37.794537 Å^3
• 极化表面积: 105.93 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: 6
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.38
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 4