3-methyl-3-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-1-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea

• ChemBase编号: 668192
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: C(=O)(N(Cc1noc(c1)C(C)C)C)Nc1cc(Cn2ncnc2)ccc1
• Canonical SMILES: O=C(N(Cc1noc(c1)C(C)C)C)Nc1cccc(c1)Cn1cncn1
• InChI: InChI=1S/C18H22N6O2/c1-13(2)17-8-16(22-26-17)10-23(3)18(25)21-15-6-4-5-14(7-15)9-24-12-19-11-20-24/h4-8,11-13H,9-10H2,1-3H3,(H,21,25)
• InChIKey: BXUZZPZISFWIRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-1-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-3-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
• 别名: N-[(5-isopropylisoxazol-3-yl)methyl]-N-methyl-N'-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.321264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0478997
• LogD (pH = 7.4): 2.04812
• Log P: 2.0481234
• 摩尔折射率: 111.7589 cm^3
• 极化性: 36.517597 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.49
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6