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

• ChemBase编号: 454511
• 分子式: C28H30N2O2
• 平均质量: 426.55
• 单一同位素质量: 426.23072821
• SMILES: N(C(=O)c1ccc(cc1)C)(Cc1ccc(OCC2CC=CCC2)cc1)Cc1ccncc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(Cc1ccncc1)Cc1ccc(cc1)OCC1CCC=CC1
• InChI: InChI=1S/C28H30N2O2/c1-22-7-11-26(12-8-22)28(31)30(20-24-15-17-29-18-16-24)19-23-9-13-27(14-10-23)32-21-25-5-3-2-4-6-25/h2-3,7-18,25H,4-6,19-21H2,1H3
• InChIKey: PFBOULDDLKMIAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.5010266
• LogD (pH = 7.4): 5.6090045
• Log P: 5.610624
• 摩尔折射率: 130.3641 cm^3
• 极化性: 49.51578 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.03
• LOG S: -6.73
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8