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

• ChemBase编号: 689788
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(nc2c([nH]1)cccc2)C1CCC(CNC(=O)C2(COC)CCC2)CC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H29N3O2/c1-26-14-21(11-4-12-21)20(25)22-13-15-7-9-16(10-8-15)19-23-17-5-2-3-6-18(17)24-19/h2-3,5-6,15-16H,4,7-14H2,1H3,(H,22,25)(H,23,24)
• InChIKey: QBNXSOPQACEYCR-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-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.403895
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.688862
• LogD (pH = 7.4): 3.261646
• Log P: 3.2790644
• 摩尔折射率: 101.1401 cm^3
• 极化性: 40.794292 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.82
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6