N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 347873
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(CC1Cc2ccccc2CN1C)C)C
• InChI: InChI=1S/C20H27N3O2/c1-14(2)9-17-11-19(25-21-17)20(24)23(4)13-18-10-15-7-5-6-8-16(15)12-22(18)3/h5-8,11,14,18H,9-10,12-13H2,1-4H3
• InChIKey: UWWCDQVOWKVJGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.179036
• LogD (pH = 7.4): 2.7151852
• Log P: 2.9620519
• 摩尔折射率: 100.2288 cm^3
• 极化性: 37.873444 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: 1.87
• LOG S: -3.29
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5