N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-4-(1H-imidazol-1-yl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 397555
• 分子式: C30H30N4O2
• 平均质量: 478.5848
• 单一同位素质量: 478.23687622
• SMILES: N(C(=O)c1ccc(n2cncc2)cc1)(Cc1ccc(OCC2CC=CCC2)cc1)Cc1ccncc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ccnc1)N(Cc1ccncc1)Cc1ccc(cc1)OCC1CCC=CC1
• InChI: InChI=1S/C30H30N4O2/c35-30(27-8-10-28(11-9-27)33-19-18-32-23-33)34(21-25-14-16-31-17-15-25)20-24-6-12-29(13-7-24)36-22-26-4-2-1-3-5-26/h1-2,6-19,23,26H,3-5,20-22H2
• InChIKey: AFORCFDQRFQCHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-4-(1H-imidazol-1-yl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-4-(imidazol-1-yl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-[4-(3-cyclohexen-1-ylmethoxy)benzyl]-4-(1H-imidazol-1-yl)-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2754316
• LogD (pH = 7.4): 4.8261986
• Log P: 4.860367
• 摩尔折射率: 153.2713 cm^3
• 极化性: 54.833416 Å^3
• 极化表面积: 60.25 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 0
• Log P: 4.33
• LOG S: -6.99
• 极化表面积: 60.25 Å^2