N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-3-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 425774
• 分子式: C25H26FNO3S
• 平均质量: 439.5422432
• 单一同位素质量: 439.16174292
• SMILES: C(=O)(c1c(ccs1)C)N(Cc1ccc(OCc2cc(F)ccc2)cc1)CC1OCCC1
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(C(=O)c1sccc1C)CC1CCCO1
• InChI: InChI=1S/C25H26FNO3S/c1-18-11-13-31-24(18)25(28)27(16-23-6-3-12-29-23)15-19-7-9-22(10-8-19)30-17-20-4-2-5-21(26)14-20/h2,4-5,7-11,13-14,23H,3,6,12,15-17H2,1H3
• InChIKey: LIZIFQIBULXDDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-3-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-3-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-{4-[(3-fluorobenzyl)oxy]benzyl}-3-methyl-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.550107
• LogD (pH = 7.4): 5.550107
• Log P: 5.550107
• 摩尔折射率: 121.0204 cm^3
• 极化性: 45.96478 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.63
• LOG S: -6.17
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8