3-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-(4-methyl-2-oxo-2H-chromen-7-yl)urea

• ChemBase编号: 693599
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: c12oc(=O)cc(c1ccc(c2)NC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1)C
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)Nc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C20H21N3O5/c1-11-5-19(24)27-18-8-14(3-4-16(11)18)21-20(25)22-17-10-26-9-13(17)7-15-6-12(2)23-28-15/h3-6,8,13,17H,7,9-10H2,1-2H3,(H2,21,22,25)/t13-,17+/m1/s1
• InChIKey: HKBDYZOLSRQVQM-DYVFJYSZSA-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-2-oxo-2H-chromen-7-yl)urea
• IUPAC传统名: 3-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-(4-methyl-2-oxochromen-7-yl)urea
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-N'-(4-methyl-2-oxo-2H-chromen-7-yl)urea

理论计算性质

JChem

• Acid pKa: 13.1672535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4295216
• LogD (pH = 7.4): 1.4295261
• Log P: 1.4295269
• 摩尔折射率: 103.0545 cm^3
• 极化性: 38.29271 Å^3
• 极化表面积: 102.69 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: 1.87
• LOG S: -3.59
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 4