N-(oxolan-2-ylmethyl)-2-(1H-1,2,4-triazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 465805
• 分子式: C17H21N5O4S
• 平均质量: 391.44474
• 单一同位素质量: 391.13142518
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3ncn[nH]3)CCc2cc1)NCC1OCCC1
• Canonical SMILES: O=C(c1ncn[nH]1)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C17H21N5O4S/c23-17(16-18-11-19-21-16)22-6-5-12-3-4-15(8-13(12)10-22)27(24,25)20-9-14-2-1-7-26-14/h3-4,8,11,14,20H,1-2,5-7,9-10H2,(H,18,19,21)
• InChIKey: WGXNBLZNEOUZMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-2-(1H-1,2,4-triazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-2-(2H-1,2,4-triazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-(tetrahydrofuran-2-ylmethyl)-2-(1H-1,2,4-triazol-5-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 6.160066
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.1955082
• LogD (pH = 7.4): -0.83209777
• Log P: 0.27910498
• 摩尔折射率: 100.5 cm^3
• 极化性: 38.05099 Å^3
• 极化表面积: 117.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.58
• 极化表面积: 117.28 Å^2
• 可自由旋转的化学键: 4