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

• ChemBase编号: 707527
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)(Nc1c(c(n2cccc2)ccc1)C)N(Cc1noc(c1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1noc(c1)C(C)C)C)Nc1cccc(c1C)n1cccc1
• InChI: InChI=1S/C20H24N4O2/c1-14(2)19-12-16(22-26-19)13-23(4)20(25)21-17-8-7-9-18(15(17)3)24-10-5-6-11-24/h5-12,14H,13H2,1-4H3,(H,21,25)
• InChIKey: ACGUIPIPHPUODR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.424199
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0572486
• LogD (pH = 7.4): 4.0572495
• Log P: 4.0572495
• 摩尔折射率: 113.8624 cm^3
• 极化性: 38.946857 Å^3
• 极化表面积: 63.3 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: 3.25
• LOG S: -4.54
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5