3-methyl-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}urea

• ChemBase编号: 515679
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C(=O)(N(Cc1noc(c1)C(C)C)C)Nc1ccc(OC2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)N(Cc1noc(c1)C(C)C)C
• InChI: InChI=1S/C21H30N4O3/c1-15(2)20-13-17(23-28-20)14-25(4)21(26)22-16-5-7-18(8-6-16)27-19-9-11-24(3)12-10-19/h5-8,13,15,19H,9-12,14H2,1-4H3,(H,22,26)
• InChIKey: CXNVPKDCRLKQEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{4-[(1-methylpiperidin-4-yl)oxy]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-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• 别名: N-[(5-isopropylisoxazol-3-yl)methyl]-N-methyl-N'-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

理论计算性质

JChem

• Acid pKa: 14.004829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4871134
• LogD (pH = 7.4): 1.24862
• Log P: 2.4514446
• 摩尔折射率: 110.9831 cm^3
• 极化性: 41.734886 Å^3
• 极化表面积: 70.84 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: 2.15
• LOG S: -3.85
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6