3-fluoro-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzamide

• ChemBase编号: 857992
• 分子式: C25H26FNO3S
• 平均质量: 439.5422432
• 单一同位素质量: 439.16174292
• SMILES: N(C(=O)c1cc(F)ccc1)(Cc1cc(OCCc2sccc2)ccc1)CC1OCCC1
• Canonical SMILES: Fc1cccc(c1)C(=O)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C25H26FNO3S/c26-21-7-2-6-20(16-21)25(28)27(18-23-9-3-12-29-23)17-19-5-1-8-22(15-19)30-13-11-24-10-4-14-31-24/h1-2,4-8,10,14-16,23H,3,9,11-13,17-18H2
• InChIKey: IJBHEZAZMBDNTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC传统名: 3-fluoro-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzamide
• 别名: 3-fluoro-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(2-thienyl)ethoxy]benzyl}benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.3253465
• LogD (pH = 7.4): 5.325347
• Log P: 5.325347
• 摩尔折射率: 120.8446 cm^3
• 极化性: 45.95552 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.4
• LOG S: -6.47
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9