methyl[(3-methyl-1H-indol-2-yl)methyl]{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}amine

• ChemBase编号: 843834
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1([nH]c2c(c1C)cccc2)CN(Cc1noc(c1)C(C)C)C
• Canonical SMILES: CN(Cc1[nH]c2c(c1C)cccc2)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C18H23N3O/c1-12(2)18-9-14(20-22-18)10-21(4)11-17-13(3)15-7-5-6-8-16(15)19-17/h5-9,12,19H,10-11H2,1-4H3
• InChIKey: VVCMHQSVXCJWKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.766647
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4981842
• LogD (pH = 7.4): 3.6285732
• Log P: 3.704374
• 摩尔折射率: 90.2836 cm^3
• 极化性: 35.39826 Å^3
• 极化表面积: 45.06 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: 3.43
• LOG S: -3.29
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 5