1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]urea

• ChemBase编号: 545543
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1c(onc1C)c1ccc(NC(=O)NCc2nc3c(c(n2)C)CCCC3)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1onc(n1)C)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H22N6O2/c1-12-16-5-3-4-6-17(16)25-18(22-12)11-21-20(27)24-15-9-7-14(8-10-15)19-23-13(2)26-28-19/h7-10H,3-6,11H2,1-2H3,(H2,21,24,27)
• InChIKey: KBHCNCJBCPDDGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]urea
• IUPAC传统名: 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]urea
• 别名: N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-N'-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.817929
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4227808
• LogD (pH = 7.4): 3.422914
• Log P: 3.4229174
• 摩尔折射率: 117.274 cm^3
• 极化性: 39.55813 Å^3
• 极化表面积: 105.83 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: 6
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.78
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 4