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

• ChemBase编号: 840246
• 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)(Cc1cc(OCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N(Cc1cccc(c1)OCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C25H25NO5S/c27-25(20-6-7-23-24(12-20)31-17-30-23)26(14-22-5-2-9-28-22)13-18-3-1-4-21(11-18)29-15-19-8-10-32-16-19/h1,3-4,6-8,10-12,16,22H,2,5,9,13-15,17H2
• InChIKey: DCGNRQAWRMBUNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-{[3-(thiophen-3-ylmethoxy)phenyl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-{[3-(thiophen-3-ylmethoxy)phenyl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(tetrahydro-2-furanylmethyl)-N-[3-(3-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): 4.3847775
• LogD (pH = 7.4): 4.3847775
• Log P: 4.3847775
• 摩尔折射率: 121.7456 cm^3
• 极化性: 47.00649 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: -4.98
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 8