3-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

• ChemBase编号: 684716
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(nnc([nH]1)C)c1cc(NC(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)ccc1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)Nc1cccc(c1)c1nnc([nH]1)C
• InChI: InChI=1S/C19H22N6O3/c1-11-6-16(28-25-11)8-14-9-27-10-17(14)22-19(26)21-15-5-3-4-13(7-15)18-20-12(2)23-24-18/h3-7,14,17H,8-10H2,1-2H3,(H,20,23,24)(H2,21,22,26)/t14-,17+/m1/s1
• InChIKey: VKHYKGPDXZBKPR-PBHICJAKSA-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-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea
• IUPAC传统名: 3-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-N'-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 10.522011
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.3875299
• LogD (pH = 7.4): 0.3886252
• Log P: 0.3889318
• 摩尔折射率: 115.9952 cm^3
• 极化性: 39.01975 Å^3
• 极化表面积: 117.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.06
• LOG S: -3.34
• 极化表面积: 117.96 Å^2
• 可自由旋转的化学键: 5