5-cyclohexaneamido-1-(2-methoxyethyl)-N-methyl-N-[1-(thiophen-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 348939
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: c1(C(=O)N(C(c2sccc2)C)C)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)N(C(c1cccs1)C)C
• InChI: InChI=1S/C25H32N4O3S/c1-17(22-10-7-13-33-22)28(2)25(31)20-14-19(27-24(30)18-8-5-4-6-9-18)15-21-23(20)29(16-26-21)11-12-32-3/h7,10,13-18H,4-6,8-9,11-12H2,1-3H3,(H,27,30)
• InChIKey: VQROYMAZMVFFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclohexaneamido-1-(2-methoxyethyl)-N-methyl-N-[1-(thiophen-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-cyclohexaneamido-3-(2-methoxyethyl)-N-methyl-N-[1-(thiophen-2-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(cyclohexylcarbonyl)amino]-1-(2-methoxyethyl)-N-methyl-N-[1-(2-thienyl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 3.98
• LOG S: -6.14

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.296465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.072517
• LogD (pH = 7.4): 4.1384106
• Log P: 4.139339
• 摩尔折射率: 131.767 cm^3
• 极化性: 50.747284 Å^3
• 极化表面积: 76.46 Å^2