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

• ChemBase编号: 842639
• 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)(Cc1cc(OCC2CC=CCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N(Cc1ccccn1)Cc1cccc(c1)OCC1CCC=CC1
• InChI: InChI=1S/C28H28N2O4/c31-28(23-12-13-26-27(16-23)34-20-33-26)30(18-24-10-4-5-14-29-24)17-22-9-6-11-25(15-22)32-19-21-7-2-1-3-8-21/h1-2,4-6,9-16,21H,3,7-8,17-20H2
• InChIKey: YCSVNQVGUKPAGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[3-(3-cyclohexen-1-ylmethoxy)benzyl]-N-(2-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): 4.7842484
• LogD (pH = 7.4): 4.8016806
• Log P: 4.8019075
• 摩尔折射率: 130.5676 cm^3
• 极化性: 50.18601 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: -5.75
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8