5-chloro-2-methoxy-N-{3-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}benzene-1-sulfonamide

• ChemBase编号: 608370
• 分子式: C17H22ClN5O4S2
• 平均质量: 459.97068
• 单一同位素质量: 459.08017389
• SMILES: c1(nnn(c1)CCCNS(=O)(=O)c1cc(ccc1OC)Cl)C(=O)N1CCSCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCCCn1nnc(c1)C(=O)N1CCSCC1)Cl
• InChI: InChI=1S/C17H22ClN5O4S2/c1-27-15-4-3-13(18)11-16(15)29(25,26)19-5-2-6-23-12-14(20-21-23)17(24)22-7-9-28-10-8-22/h3-4,11-12,19H,2,5-10H2,1H3
• InChIKey: NBLSYICGLNLILW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-methoxy-N-{3-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}benzene-1-sulfonamide
• IUPAC传统名: 5-chloro-2-methoxy-N-{3-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]propyl}benzenesulfonamide
• 别名: 5-chloro-2-methoxy-N-{3-[4-(4-thiomorpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]propyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.931503
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2028499
• LogD (pH = 7.4): 1.1918582
• Log P: 1.2029924
• 摩尔折射率: 124.4553 cm^3
• 极化性: 43.755188 Å^3
• 极化表面积: 106.42 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: 8
• 质子供体: 1
• Log P: 1.32
• LOG S: -4.63
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 6