3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-[4-(3-methylpiperidine-1-carbonyl)phenyl]urea

• ChemBase编号: 499982
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(CN(C(=O)Nc2ccc(C(=O)N3CC(CCC3)C)cc2)C)c(onc1C)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1ccc(cc1)NC(=O)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C21H28N4O3/c1-14-6-5-11-25(12-14)20(26)17-7-9-18(10-8-17)22-21(27)24(4)13-19-15(2)23-28-16(19)3/h7-10,14H,5-6,11-13H2,1-4H3,(H,22,27)
• InChIKey: FZPTVXJKDAFJHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-[4-(3-methylpiperidine-1-carbonyl)phenyl]urea
• IUPAC传统名: 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-[4-(3-methylpiperidine-1-carbonyl)phenyl]urea
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-N'-{4-[(3-methylpiperidin-1-yl)carbonyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 12.822816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2580016
• LogD (pH = 7.4): 2.258042
• Log P: 2.2580442
• 摩尔折射率: 110.6723 cm^3
• 极化性: 40.459755 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.42
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4