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

• ChemBase编号: 749110
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(c(onc1C)C)CNC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(CN1CCc2c(C1)cccc2)NCc1c(C)noc1C
• InChI: InChI=1S/C18H25N3O/c1-13(19-10-18-14(2)20-22-15(18)3)11-21-9-8-16-6-4-5-7-17(16)12-21/h4-7,13,19H,8-12H2,1-3H3
• InChIKey: YKBLLWFDODZXSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl][1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]amine
• IUPAC传统名: [1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl][(dimethyl-1,2-oxazol-4-yl)methyl]amine
• 别名: 1-(3,4-dihydroisoquinolin-2(1H)-yl)-N-[(3,5-dimethylisoxazol-4-yl)methyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0206547
• LogD (pH = 7.4): 1.1559222
• Log P: 2.4266527
• 摩尔折射率: 90.8493 cm^3
• 极化性: 34.567707 Å^3
• 极化表面积: 41.3 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: 1
• Log P: 2.48
• LOG S: -2.49
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 5