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

• ChemBase编号: 478104
• 分子式: C17H19N7O3
• 平均质量: 369.37786
• 单一同位素质量: 369.1549375
• SMILES: n1(nnnc1)c1cc(NC(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)n1cnnn1)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H19N7O3/c1-11-5-15(27-21-11)6-12-8-26-9-16(12)20-17(25)19-13-3-2-4-14(7-13)24-10-18-22-23-24/h2-5,7,10,12,16H,6,8-9H2,1H3,(H2,19,20,25)/t12-,16+/m1/s1
• InChIKey: IMHWQKHAOVKUFX-WBMJQRKESA-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-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-[3-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-N'-[3-(1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.270319
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.35743746
• LogD (pH = 7.4): 0.35744223
• Log P: 0.35744283
• 摩尔折射率: 100.2168 cm^3
• 极化性: 36.426453 Å^3
• 极化表面积: 119.99 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: 0.19
• LOG S: -3.37
• 极化表面积: 119.99 Å^2
• 可自由旋转的化学键: 5