methyl[(3-methyl-1,2-oxazol-5-yl)methyl][3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propyl]amine

• ChemBase编号: 517888
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: n1[nH]c(c2c1CCCC2)CCCN(Cc1onc(c1)C)C
• Canonical SMILES: CN(Cc1onc(c1)C)CCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C16H24N4O/c1-12-10-13(21-19-12)11-20(2)9-5-8-16-14-6-3-4-7-15(14)17-18-16/h10H,3-9,11H2,1-2H3,(H,17,18)
• InChIKey: JBUXHNPCBHKGMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl][3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propyl]amine
• IUPAC传统名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl][3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propyl]amine
• 别名: N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)-1-propanamine

理论计算性质

JChem

• Acid pKa: 16.241093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.59600115
• LogD (pH = 7.4): 1.1726735
• Log P: 2.1827102
• 摩尔折射率: 85.2576 cm^3
• 极化性: 31.606749 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.19
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6