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

• ChemBase编号: 613045
• 分子式: C25H26FNO3S
• 平均质量: 439.5422432
• 单一同位素质量: 439.16174292
• SMILES: C(=O)(c1c(F)cccc1)N(Cc1cc(OCCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: Fc1ccccc1C(=O)N(Cc1cccc(c1)OCCc1ccsc1)CC1CCCO1
• InChI: InChI=1S/C25H26FNO3S/c26-24-9-2-1-8-23(24)25(28)27(17-22-7-4-12-29-22)16-20-5-3-6-21(15-20)30-13-10-19-11-14-31-18-19/h1-3,5-6,8-9,11,14-15,18,22H,4,7,10,12-13,16-17H2
• InChIKey: CDEMXRJGKGPCCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 3
• 质子供体: 0
• Log P: 5.4
• LOG S: -6.19
• 极化表面积: 38.77 Å^2

JChem

• 里宾斯基五规则: false
• 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: 45.953857 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9