[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 600601
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1nc2c(o1)ccc(c2)C(C)(C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1nc2c(o1)ccc(c2)C(C)(C)C)C
• InChI: InChI=1S/C20H26N4O/c1-6-9-24-13-15(14(2)23-24)11-21-12-19-22-17-10-16(20(3,4)5)7-8-18(17)25-19/h6-8,10,13,21H,1,9,11-12H2,2-5H3
• InChIKey: CUOGAQWDQPFSKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.190303
• LogD (pH = 7.4): 3.413136
• Log P: 3.5113902
• 摩尔折射率: 111.2342 cm^3
• 极化性: 39.789707 Å^3
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.12
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 7