5-cyclohexaneamido-1-(2-methoxyethyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 739499
• 分子式: C24H31N5O3S
• 平均质量: 469.59964
• 单一同位素质量: 469.21476088
• SMILES: c1(C(=O)NC(c2nc(cs2)C)C)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NC(c1scc(n1)C)C
• InChI: InChI=1S/C24H31N5O3S/c1-15-13-33-24(26-15)16(2)27-23(31)19-11-18(28-22(30)17-7-5-4-6-8-17)12-20-21(19)29(14-25-20)9-10-32-3/h11-14,16-17H,4-10H2,1-3H3,(H,27,31)(H,28,30)
• InChIKey: PLVZZLOLCIMWEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.262303
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.949108
• LogD (pH = 7.4): 3.017336
• Log P: 3.0183003
• 摩尔折射率: 129.1824 cm^3
• 极化性: 49.80111 Å^3
• 极化表面积: 98.14 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: 2
• Log P: 3.44
• LOG S: -6.63
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7