5-cyclohexaneamido-1-(2-methoxyethyl)-N-(oxan-4-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 739566
• 分子式: C24H34N4O4
• 平均质量: 442.55116
• 单一同位素质量: 442.25800559
• SMILES: c1(c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1)C(=O)NCC1CCOCC1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C24H34N4O4/c1-31-12-9-28-16-26-21-14-19(27-23(29)18-5-3-2-4-6-18)13-20(22(21)28)24(30)25-15-17-7-10-32-11-8-17/h13-14,16-18H,2-12,15H2,1H3,(H,25,30)(H,27,29)
• InChIKey: BJBJAFKUYOZTEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.275534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2132745
• LogD (pH = 7.4): 2.2825394
• Log P: 2.2835205
• 摩尔折射率: 124.2425 cm^3
• 极化性: 47.995842 Å^3
• 极化表面积: 94.48 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: 2.57
• LOG S: -5.42
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7