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

• ChemBase编号: 572520
• 分子式: C29H32N2O4
• 平均质量: 472.57538
• 单一同位素质量: 472.23620751
• SMILES: N(C(=O)c1cc2c(OCO2)cc1)(Cc1cnccc1)Cc1ccc(OC2CCCCCCC2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N(Cc1cccnc1)Cc1ccc(cc1)OC1CCCCCCC1
• InChI: InChI=1S/C29H32N2O4/c32-29(24-12-15-27-28(17-24)34-21-33-27)31(20-23-7-6-16-30-18-23)19-22-10-13-26(14-11-22)35-25-8-4-2-1-3-5-9-25/h6-7,10-18,25H,1-5,8-9,19-21H2
• InChIKey: XGMUORMYBUSWCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclooctyloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[4-(cyclooctyloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[4-(cyclooctyloxy)benzyl]-N-(3-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): 5.584231
• LogD (pH = 7.4): 5.6554728
• Log P: 5.656482
• 摩尔折射率: 134.4444 cm^3
• 极化性: 52.26797 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.3
• LOG S: -4.51
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7