N-{2-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide

• ChemBase编号: 660380
• 分子式: C19H23N3O5S
• 平均质量: 405.46802
• 单一同位素质量: 405.13584185
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C19H23N3O5S/c1-12-18(13(2)27-21-12)28(24,25)22-8-7-14-5-6-16(10-15(14)11-22)20-19(23)17-4-3-9-26-17/h5-6,10,17H,3-4,7-9,11H2,1-2H3,(H,20,23)
• InChIKey: HDPUGKPOTAZASX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,2-oxazol-4-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
• 别名: N-{2-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.800299
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1678077
• LogD (pH = 7.4): 1.1678082
• Log P: 1.1678098
• 摩尔折射率: 105.7174 cm^3
• 极化性: 39.976215 Å^3
• 极化表面积: 101.74 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: 7
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.64
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 3