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

• ChemBase编号: 558858
• 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(OCCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: Fc1cccc(c1)C(=O)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C25H26FNO3S/c26-22-6-2-5-21(15-22)25(28)27(17-24-8-3-11-29-24)16-20-4-1-7-23(14-20)30-12-9-19-10-13-31-18-19/h1-2,4-7,10,13-15,18,24H,3,8-9,11-12,16-17H2
• InChIKey: OYLZEMDAHUTYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC传统名: 3-fluoro-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide
• 别名: 3-fluoro-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-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): 5.1929073
• LogD (pH = 7.4): 5.1929073
• Log P: 5.1929073
• 摩尔折射率: 120.9501 cm^3
• 极化性: 45.952408 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: -6.43
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9