N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}oxolane-2-carboxamide

• ChemBase编号: 554076
• 分子式: C23H29NO4S
• 平均质量: 415.54566
• 单一同位素质量: 415.18172941
• SMILES: C(=O)(N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1)C1OCCC1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)C1CCCO1)C1CCCC1
• InChI: InChI=1S/C23H29NO4S/c1-26-20-11-10-17(14-22(20)28-16-19-8-5-13-29-19)15-24(18-6-2-3-7-18)23(25)21-9-4-12-27-21/h5,8,10-11,13-14,18,21H,2-4,6-7,9,12,15-16H2,1H3
• InChIKey: OOUZFTZBSYTMMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}oxolane-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}oxolane-2-carboxamide
• 别名: N-cyclopentyl-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.877401
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.261883
• LogD (pH = 7.4): 4.261883
• Log P: 4.261883
• 摩尔折射率: 113.4537 cm^3
• 极化性: 44.316425 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 4.23
• LOG S: -3.59
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7