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

• ChemBase编号: 424243
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: n1c(oc(n1)C)c1ccc(NC(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)cc1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)Nc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C19H21N5O4/c1-11-7-16(28-24-11)8-14-9-26-10-17(14)21-19(25)20-15-5-3-13(4-6-15)18-23-22-12(2)27-18/h3-7,14,17H,8-10H2,1-2H3,(H2,20,21,25)/t14-,17+/m1/s1
• InChIKey: SXJSEQDLNILSGQ-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-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• IUPAC传统名: 3-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-N'-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.862441
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4492877
• LogD (pH = 7.4): 0.4492917
• Log P: 0.4492932
• 摩尔折射率: 113.7498 cm^3
• 极化性: 38.234608 Å^3
• 极化表面积: 115.31 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: 7
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.39
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 5