N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methanesulfonamido-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 382039
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(NS(=O)(=O)C)c1)C(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(c1cc(cc2c1n(CCc1ccccc1)cn2)NS(=O)(=O)C)NCCC1=CCCCC1
• InChI: InChI=1S/C25H30N4O3S/c1-33(31,32)28-21-16-22(25(30)26-14-12-19-8-4-2-5-9-19)24-23(17-21)27-18-29(24)15-13-20-10-6-3-7-11-20/h3,6-8,10-11,16-18,28H,2,4-5,9,12-15H2,1H3,(H,26,30)
• InChIKey: IKOCUOWTQLRHEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methanesulfonamido-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-methanesulfonamido-3-(2-phenylethyl)-1,3-benzodiazole-4-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-5-[(methylsulfonyl)amino]-1-(2-phenylethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 8.199631
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.787786
• LogD (pH = 7.4): 2.9556887
• Log P: 3.0190887
• 摩尔折射率: 131.1641 cm^3
• 极化性: 51.50414 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.93
• LOG S: -6.03
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 8