N-benzyl-N-ethyl-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 585683
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(noc(c1)CN1Cc2c(CC1)cccc2)C(=O)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN1CCc2c(C1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-2-26(15-18-8-4-3-5-9-18)23(27)22-14-21(28-24-22)17-25-13-12-19-10-6-7-11-20(19)16-25/h3-11,14H,2,12-13,15-17H2,1H3
• InChIKey: AVGKFKOVSFSOOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-ethyl-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-benzyl-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-ethyl-1,2-oxazole-3-carboxamide
• 别名: N-benzyl-5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-ethylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4475362
• LogD (pH = 7.4): 3.6390464
• Log P: 3.7286747
• 摩尔折射率: 111.7034 cm^3
• 极化性: 41.944347 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.54
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6