2-[2-(2-methoxyethoxy)acetyl]-N-methyl-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 704070
• 分子式: C18H28N2O5S
• 平均质量: 384.49032
• 单一同位素质量: 384.17189301
• SMILES: S(=O)(=O)(N(C(C)C)C)c1cc2CN(C(=O)COCCOC)CCc2cc1
• Canonical SMILES: COCCOCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N(C(C)C)C
• InChI: InChI=1S/C18H28N2O5S/c1-14(2)19(3)26(22,23)17-6-5-15-7-8-20(12-16(15)11-17)18(21)13-25-10-9-24-4/h5-6,11,14H,7-10,12-13H2,1-4H3
• InChIKey: PNCXCBQUXVIULR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methoxyethoxy)acetyl]-N-methyl-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-isopropyl-2-[2-(2-methoxyethoxy)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-isopropyl-2-[(2-methoxyethoxy)acetyl]-N-methyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 19.772797
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.78709424
• LogD (pH = 7.4): 0.78709424
• Log P: 0.78709424
• 摩尔折射率: 100.7971 cm^3
• 极化性: 39.606277 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.26
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7