N-cyclohexyl-3-{[3-(1H-imidazol-2-yl)phenyl]formamido}propanamide

• ChemBase编号: 751301
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(ncc[nH]1)c1cc(C(=O)NCCC(=O)NC2CCCCC2)ccc1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C19H24N4O2/c24-17(23-16-7-2-1-3-8-16)9-10-22-19(25)15-6-4-5-14(13-15)18-20-11-12-21-18/h4-6,11-13,16H,1-3,7-10H2,(H,20,21)(H,22,25)(H,23,24)
• InChIKey: SGVGXPBEGXVHOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{[3-(1H-imidazol-2-yl)phenyl]formamido}propanamide
• IUPAC传统名: N-cyclohexyl-3-{[3-(1H-imidazol-2-yl)phenyl]formamido}propanamide
• 别名: N-[3-(cyclohexylamino)-3-oxopropyl]-3-(1H-imidazol-2-yl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.621373
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2204657
• LogD (pH = 7.4): 1.8563489
• Log P: 1.8848624
• 摩尔折射率: 106.6066 cm^3
• 极化性: 37.29178 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 1.9
• LOG S: -3.31
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6