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

• ChemBase编号: 355288
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C18H23N3O2/c1-4-16-17(19-12-23-16)18(22)21(3)11-15-9-13-7-5-6-8-14(13)10-20(15)2/h5-8,12,15H,4,9-11H2,1-3H3
• InChIKey: WSNUEUOUTRUNQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.27337474
• LogD (pH = 7.4): 1.8651332
• Log P: 2.163837
• 摩尔折射率: 90.5524 cm^3
• 极化性: 34.191483 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: 1.23
• LOG S: -2.54
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4