3-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-methyl-1-[2-(propan-2-yl)phenyl]urea

• ChemBase编号: 495782
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(Nc1c(C(C)C)cccc1)N(Cc1noc(c1)C1CC1)C
• Canonical SMILES: O=C(N(Cc1noc(c1)C1CC1)C)Nc1ccccc1C(C)C
• InChI: InChI=1S/C18H23N3O2/c1-12(2)15-6-4-5-7-16(15)19-18(22)21(3)11-14-10-17(23-20-14)13-8-9-13/h4-7,10,12-13H,8-9,11H2,1-3H3,(H,19,22)
• InChIKey: VBMVSJNBUXJOQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-methyl-1-[2-(propan-2-yl)phenyl]urea
• IUPAC传统名: 3-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1-(2-isopropylphenyl)-3-methylurea
• 别名: N-[(5-cyclopropylisoxazol-3-yl)methyl]-N'-(2-isopropylphenyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.447626
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3635921
• LogD (pH = 7.4): 3.3635926
• Log P: 3.3635929
• 摩尔折射率: 91.4574 cm^3
• 极化性: 33.925007 Å^3
• 极化表面积: 58.37 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.03
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5