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

• ChemBase编号: 668714
• 分子式: C24H31N5O3S
• 平均质量: 469.59964
• 单一同位素质量: 469.21476088
• SMILES: c1(C(=O)N(C(c2nccs2)C)C)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C24H31N5O3S/c1-16(23-25-9-12-33-23)28(2)24(31)19-13-18(27-22(30)17-7-5-4-6-8-17)14-20-21(19)29(15-26-20)10-11-32-3/h9,12-17H,4-8,10-11H2,1-3H3,(H,27,30)
• InChIKey: LDRATMBVQJZFOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.296441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0437903
• LogD (pH = 7.4): 3.1096783
• Log P: 3.1106062
• 摩尔折射率: 129.4876 cm^3
• 极化性: 49.883762 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 2.67
• LOG S: -5.55
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7