N-{7-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1-methyl-2-phenyl-1H-1,3-benzodiazol-5-yl}ethane-1-sulfonamide

• ChemBase编号: 373280
• 分子式: C24H31N5O4S
• 平均质量: 485.59904
• 单一同位素质量: 485.2096755
• SMILES: n1(c(nc2c1c(C(=O)N1CCN(CC1)CCOC)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cc(cc2c1n(C)c(n2)c1ccccc1)NS(=O)(=O)CC
• InChI: InChI=1S/C24H31N5O4S/c1-4-34(31,32)26-19-16-20(24(30)29-12-10-28(11-13-29)14-15-33-3)22-21(17-19)25-23(27(22)2)18-8-6-5-7-9-18/h5-9,16-17,26H,4,10-15H2,1-3H3
• InChIKey: UBJUQJUKHPRXLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{7-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1-methyl-2-phenyl-1H-1,3-benzodiazol-5-yl}ethane-1-sulfonamide
• IUPAC传统名: N-{7-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1-methyl-2-phenyl-1,3-benzodiazol-5-yl}ethanesulfonamide
• 别名: N-(7-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-1-methyl-2-phenyl-1H-benzimidazol-5-yl)ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 8.472744
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0433492
• LogD (pH = 7.4): 1.3477671
• Log P: 1.3463898
• 摩尔折射率: 142.4878 cm^3
• 极化性: 52.870903 Å^3
• 极化表面积: 96.77 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: 7
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.44
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5