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

• ChemBase编号: 816926
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)c(noc1)c1ccccc1
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1conc1c1ccccc1)C
• InChI: InChI=1S/C22H23N3O2/c1-24-13-18-11-7-6-10-17(18)12-19(24)14-25(2)22(26)20-15-27-23-21(20)16-8-4-3-5-9-16/h3-11,15,19H,12-14H2,1-2H3
• InChIKey: ZBQRVXMJAMTIAX-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-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-3-phenyl-4-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4813384
• LogD (pH = 7.4): 3.1345036
• Log P: 3.5116324
• 摩尔折射率: 106.7475 cm^3
• 极化性: 41.559105 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.12
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4