N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-1-methylazepane-2-carboxamide

• ChemBase编号: 682325
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(nc2c([nH]1)cccc2)C1CCC(CNC(=O)C2N(C)CCCCC2)CC1
• Canonical SMILES: CN1CCCCCC1C(=O)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H32N4O/c1-26-14-6-2-3-9-20(26)22(27)23-15-16-10-12-17(13-11-16)21-24-18-7-4-5-8-19(18)25-21/h4-5,7-8,16-17,20H,2-3,6,9-15H2,1H3,(H,23,27)(H,24,25)
• InChIKey: CGNOUZJJJZKXHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-1-methylazepane-2-carboxamide
• IUPAC传统名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-1-methylazepane-2-carboxamide
• 别名: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.403909
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.32300735
• LogD (pH = 7.4): 2.6698313
• Log P: 3.5347195
• 摩尔折射率: 108.0303 cm^3
• 极化性: 43.49034 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.47
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4