5-ethanesulfonamido-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1-methyl-2-phenyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 397742
• 分子式: C25H30N4O4S
• 平均质量: 482.5951
• 单一同位素质量: 482.19877646
• SMILES: n1(c(nc2c1c(C(=O)NCC(O)(CC=C)CC=C)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: C=CCC(CNC(=O)c1cc(cc2c1n(C)c(n2)c1ccccc1)NS(=O)(=O)CC)(CC=C)O
• InChI: InChI=1S/C25H30N4O4S/c1-5-13-25(31,14-6-2)17-26-24(30)20-15-19(28-34(32,33)7-3)16-21-22(20)29(4)23(27-21)18-11-9-8-10-12-18/h5-6,8-12,15-16,28,31H,1-2,7,13-14,17H2,3-4H3,(H,26,30)
• InChIKey: VHKOJCBGNVAOSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethanesulfonamido-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1-methyl-2-phenyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-ethanesulfonamido-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-3-methyl-2-phenyl-1,3-benzodiazole-4-carboxamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-5-[(ethylsulfonyl)amino]-1-methyl-2-phenyl-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 8.466803
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.7084246
• LogD (pH = 7.4): 2.7644756
• Log P: 2.797659
• 摩尔折射率: 144.185 cm^3
• 极化性: 53.358913 Å^3
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 4.06
• LOG S: -5.45
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 9