N-cyclopentyl-4-(1H-imidazol-1-yl)-N-{[4-(oxolan-3-yloxy)phenyl]methyl}benzamide

• ChemBase编号: 482870
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: C(=O)(N(Cc1ccc(OC2CCOC2)cc1)C1CCCC1)c1ccc(n2cncc2)cc1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccc(cc1)OC1COCC1)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C26H29N3O3/c30-26(21-7-9-22(10-8-21)28-15-14-27-19-28)29(23-3-1-2-4-23)17-20-5-11-24(12-6-20)32-25-13-16-31-18-25/h5-12,14-15,19,23,25H,1-4,13,16-18H2
• InChIKey: OYDNKPHMJUPPOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-(1H-imidazol-1-yl)-N-{[4-(oxolan-3-yloxy)phenyl]methyl}benzamide
• IUPAC传统名: N-cyclopentyl-4-(imidazol-1-yl)-N-{[4-(oxolan-3-yloxy)phenyl]methyl}benzamide
• 别名: N-cyclopentyl-4-(1H-imidazol-1-yl)-N-[4-(tetrahydro-3-furanyloxy)benzyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3817947
• LogD (pH = 7.4): 3.824584
• Log P: 3.857133
• 摩尔折射率: 133.9773 cm^3
• 极化性: 48.16369 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.73
• LOG S: -5.26
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7