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

• ChemBase编号: 605742
• 分子式: C26H41N5O3
• 平均质量: 471.63544
• 单一同位素质量: 471.3209402
• SMILES: c1(C(=O)N(CCN(CC)CC)CC)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)N(CCN(CC)CC)CC
• InChI: InChI=1S/C26H41N5O3/c1-5-29(6-2)13-14-30(7-3)26(33)22-17-21(28-25(32)20-11-9-8-10-12-20)18-23-24(22)31(19-27-23)15-16-34-4/h17-20H,5-16H2,1-4H3,(H,28,32)
• InChIKey: AMKMTGTWUDDTGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.296591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10005799
• LogD (pH = 7.4): 1.5538344
• Log P: 3.174478
• 摩尔折射率: 138.1106 cm^3
• 极化性: 53.235558 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.09
• LOG S: -4.14
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7