methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 383078
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1c(occ1CN(CC1N(Cc2c(C1)cccc2)C)C)C(C)C
• Canonical SMILES: CN(Cc1coc(n1)C(C)C)CC1Cc2ccccc2CN1C
• InChI: InChI=1S/C19H27N3O/c1-14(2)19-20-17(13-23-19)11-21(3)12-18-9-15-7-5-6-8-16(15)10-22(18)4/h5-8,13-14,18H,9-12H2,1-4H3
• InChIKey: GRJOWONOSBLZDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: [(2-isopropyl-1,3-oxazol-4-yl)methyl](methyl)[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amine
• 别名: 1-(2-isopropyl-1,3-oxazol-4-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.17322607
• LogD (pH = 7.4): 2.1246386
• Log P: 3.147366
• 摩尔折射率: 94.0415 cm^3
• 极化性: 36.48981 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.83
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5