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

• ChemBase编号: 337550
• 分子式: C25H25NO5S
• 平均质量: 451.5347
• 单一同位素质量: 451.14534391
• SMILES: N(C(=O)c1cc2c(OCO2)cc1)(Cc1ccc(OCc2sccc2)cc1)CC1OCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N(Cc1ccc(cc1)OCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C25H25NO5S/c27-25(19-7-10-23-24(13-19)31-17-30-23)26(15-21-3-1-11-28-21)14-18-5-8-20(9-6-18)29-16-22-4-2-12-32-22/h2,4-10,12-13,21H,1,3,11,14-17H2
• InChIKey: CVDTZWWQCBTPOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-{[4-(thiophen-2-ylmethoxy)phenyl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-{[4-(thiophen-2-ylmethoxy)phenyl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(tetrahydro-2-furanylmethyl)-N-[4-(2-thienylmethoxy)benzyl]-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): 4.517217
• LogD (pH = 7.4): 4.517217
• Log P: 4.517217
• 摩尔折射率: 121.5297 cm^3
• 极化性: 47.01006 Å^3
• 极化表面积: 57.23 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: 4.65
• LOG S: -4.95
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 8