3-(3-chloro-1,2-oxazol-5-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]propanamide

• ChemBase编号: 466419
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: N1(C(CN(C(=O)CCc2cc(no2)Cl)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)CCc1onc(c1)Cl)C
• InChI: InChI=1S/C18H22ClN3O2/c1-21-11-14-6-4-3-5-13(14)9-15(21)12-22(2)18(23)8-7-16-10-17(19)20-24-16/h3-6,10,15H,7-9,11-12H2,1-2H3
• InChIKey: GLVPTIWDWOHVFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]propanamide
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]propanamide
• 别名: 3-(3-chloro-5-isoxazolyl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.15890767
• LogD (pH = 7.4): 1.901849
• Log P: 2.4916065
• 摩尔折射率: 96.5333 cm^3
• 极化性: 36.447704 Å^3
• 极化表面积: 49.58 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: 1.83
• LOG S: -3.3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5