2-chloro-N-[2-(5-methyl-1,3-oxazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide

• ChemBase编号: 760449
• 分子式: C21H18ClN3O3
• 平均质量: 395.83892
• 单一同位素质量: 395.10366913
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)c2c(Cl)cccc2)c3)ncoc1C
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccc2c(c1)CN(CC2)C(=O)c1ncoc1C
• InChI: InChI=1S/C21H18ClN3O3/c1-13-19(23-12-28-13)21(27)25-9-8-14-6-7-16(10-15(14)11-25)24-20(26)17-4-2-3-5-18(17)22/h2-7,10,12H,8-9,11H2,1H3,(H,24,26)
• InChIKey: KILFYWNLNCVFQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-(5-methyl-1,3-oxazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide
• IUPAC传统名: 2-chloro-N-[2-(5-methyl-1,3-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
• 别名: 2-chloro-N-{2-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.19789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2588325
• LogD (pH = 7.4): 3.2588317
• Log P: 3.2588325
• 摩尔折射率: 108.6774 cm^3
• 极化性: 39.8302 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.16
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3