N-{2-[5-(2,2-dimethyloxan-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}propanamide

• ChemBase编号: 654949
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1c(c(n(c1)CCNC(=O)CC)C1CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: CCC(=O)NCCn1cnc(c1C1CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-4-18(25)22-11-12-24-15-23-19(16-8-6-5-7-9-16)20(24)17-10-13-26-21(2,3)14-17/h5-9,15,17H,4,10-14H2,1-3H3,(H,22,25)
• InChIKey: QXSLNGVSTWOZRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(2,2-dimethyloxan-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}propanamide
• IUPAC传统名: N-{2-[5-(2,2-dimethyloxan-4-yl)-4-phenylimidazol-1-yl]ethyl}propanamide
• 别名: N-{2-[5-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.998083
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.251707
• LogD (pH = 7.4): 2.7780561
• Log P: 2.795618
• 摩尔折射率: 103.4458 cm^3
• 极化性: 41.2951 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 2.44
• LOG S: -3.88
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6