N-(2-methoxyethyl)-2-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide

• ChemBase编号: 695138
• 分子式: C17H23N3O6S
• 平均质量: 397.44602
• 单一同位素质量: 397.13075647
• SMILES: S(=O)(=O)(c1c2CN(C(=O)CN3C(=O)OCC3)CCc2ccc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cccc2c1CN(CC2)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C17H23N3O6S/c1-25-9-6-18-27(23,24)15-4-2-3-13-5-7-19(11-14(13)15)16(21)12-20-8-10-26-17(20)22/h2-4,18H,5-12H2,1H3
• InChIKey: SVRDTWSGRSXMBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide
• IUPAC传统名: N-(2-methoxyethyl)-2-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-8-sulfonamide
• 别名: N-(2-methoxyethyl)-2-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.95473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46969774
• LogD (pH = 7.4): -0.47075525
• Log P: -0.4696842
• 摩尔折射率: 97.6344 cm^3
• 极化性: 38.34822 Å^3
• 极化表面积: 105.25 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: 6
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.53
• 极化表面积: 105.25 Å^2
• 可自由旋转的化学键: 6