2-(dimethyl-1,2-oxazole-4-carbonyl)-7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 323251
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S(=O)(=O)(N1CCCC1)c1cc2CN(C(=O)c3c(onc3C)C)CCc2cc1
• Canonical SMILES: Cc1onc(c1C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C19H23N3O4S/c1-13-18(14(2)26-20-13)19(23)21-10-7-15-5-6-17(11-16(15)12-21)27(24,25)22-8-3-4-9-22/h5-6,11H,3-4,7-10,12H2,1-2H3
• InChIKey: IMSUVQBNBPXKLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazole-4-carbonyl)-7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(dimethyl-1,2-oxazole-4-carbonyl)-7-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)carbonyl]-7-(pyrrolidin-1-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1902479
• LogD (pH = 7.4): 1.190257
• Log P: 1.1902571
• 摩尔折射率: 103.5275 cm^3
• 极化性: 39.040905 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.62
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 2