N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-4-methyl-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 356234
• 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)(Cc1cc(OCC2CC=CCC2)ccc1)Cc1ncccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(Cc1ccccn1)Cc1cccc(c1)OCC1CCC=CC1
• InChI: InChI=1S/C28H30N2O2/c1-22-13-15-25(16-14-22)28(31)30(20-26-11-5-6-17-29-26)19-24-10-7-12-27(18-24)32-21-23-8-3-2-4-9-23/h2-3,5-7,10-18,23H,4,8-9,19-21H2,1H3
• InChIKey: JSRSZNJRORYFDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-4-methyl-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-4-methyl-N-(pyridin-2-ylmethyl)benzamide
• 别名: N-[3-(3-cyclohexen-1-ylmethoxy)benzyl]-4-methyl-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.674436
• LogD (pH = 7.4): 5.6918683
• Log P: 5.6920958
• 摩尔折射率: 129.8419 cm^3
• 极化性: 49.51694 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: -7.13
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8