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

• ChemBase编号: 327909
• 分子式: C25H33N5O3S
• 平均质量: 483.62622
• 单一同位素质量: 483.23041094
• SMILES: n1(c(nc2c1c(C(=O)N1CC(CC1)N(CC)CC)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cc(cc2c1n(C)c(n2)c1ccccc1)NS(=O)(=O)CC)CC
• InChI: InChI=1S/C25H33N5O3S/c1-5-29(6-2)20-13-14-30(17-20)25(31)21-15-19(27-34(32,33)7-3)16-22-23(21)28(4)24(26-22)18-11-9-8-10-12-18/h8-12,15-16,20,27H,5-7,13-14,17H2,1-4H3
• InChIKey: YUAPHWHJDXUFSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.410966
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0157573
• LogD (pH = 7.4): 0.50902843
• Log P: 1.4446081
• 摩尔折射率: 145.4771 cm^3
• 极化性: 54.021492 Å^3
• 极化表面积: 87.54 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: 6
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.12
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3