(3Z)-N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-2,3-dihydro-1H-indole-5-sulfonamide

• ChemBase编号: 5667
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: CN(C)S(=O)(=O)c1cc2c(cc1)NC(=O)/C/2=C\c1cc2CCCCc2[nH]1
• Canonical SMILES: O=C1Nc2c(/C/1=C/c1cc3c([nH]1)CCCC3)cc(cc2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h7-11,20H,3-6H2,1-2H3,(H,21,23)/b16-10-
• InChIKey: LOGJQOUIVKBFGH-YBEGLDIGSA-N

名称和登记号

名称

• IUPAC标准名: (3Z)-N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-2,3-dihydro-1H-indole-5-sulfonamide
• IUPAC传统名: (3Z)-N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-sulfonamide
• 别名: (3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE

登记号

• PubChem SID: 99444510; 160969094
• PubChem CID: 5312137

理论计算性质

JChem

• 极化性: 38.96384 Å^3
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.718621
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5348437
• LogD (pH = 7.4): 2.534648
• Log P: 2.534846
• 摩尔折射率: 103.8326 cm^3

ALOGPS 2.1

• 溶解度: 1.07e-01 g/l
• Log P: 2.63
• LOG S: -3.54

详细说明

DrugBank - DB08039

Drug information: experimental