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

• ChemBase编号: 443539
• 分子式: C24H32N6O3
• 平均质量: 452.54928
• 单一同位素质量: 452.25358891
• SMILES: c1(C(=O)N(Cc2nc(c[nH]2)C)C)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C24H32N6O3/c1-16-13-25-21(27-16)14-29(2)24(32)19-11-18(28-23(31)17-7-5-4-6-8-17)12-20-22(19)30(15-26-20)9-10-33-3/h11-13,15,17H,4-10,14H2,1-3H3,(H,25,27)(H,28,31)
• InChIKey: KMGYWIJKOJVEAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.217968
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2006562
• LogD (pH = 7.4): 1.8758137
• Log P: 1.8959492
• 摩尔折射率: 127.3316 cm^3
• 极化性: 48.83822 Å^3
• 极化表面积: 105.14 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: 2.12
• LOG S: -5.6
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 7