N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 751391
• 分子式: C28H28N2O4
• 平均质量: 456.53292
• 单一同位素质量: 456.20490739
• SMILES: N(C(=O)c1cc2c(OCO2)cc1)(Cc1ccc(OCC2CC=CCC2)cc1)Cc1ccncc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N(Cc1ccncc1)Cc1ccc(cc1)OCC1CCC=CC1
• InChI: InChI=1S/C28H28N2O4/c31-28(24-8-11-26-27(16-24)34-20-33-26)30(18-22-12-14-29-15-13-22)17-21-6-9-25(10-7-21)32-19-23-4-2-1-3-5-23/h1-2,6-16,23H,3-5,17-20H2
• InChIKey: RXWKPYMNRTXTDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[4-(3-cyclohexen-1-ylmethoxy)benzyl]-N-(4-pyridinylmethyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6108384
• LogD (pH = 7.4): 4.7188163
• Log P: 4.720436
• 摩尔折射率: 131.0898 cm^3
• 极化性: 50.184875 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.32
• LOG S: -5.41
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8