2-fluoro-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 590130
• 分子式: C25H30FNO5
• 平均质量: 443.5078032
• 单一同位素质量: 443.21080129
• SMILES: C(=O)(c1c(F)cccc1)N(Cc1cc(OCC2(COC2)C)c(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(C(=O)c1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C25H30FNO5/c1-25(15-30-16-25)17-32-23-12-18(9-10-22(23)29-2)13-27(14-19-6-5-11-31-19)24(28)20-7-3-4-8-21(20)26/h3-4,7-10,12,19H,5-6,11,13-17H2,1-2H3
• InChIKey: TYXXHMDHWXFGQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 2-fluoro-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• 别名: 2-fluoro-N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4641252
• LogD (pH = 7.4): 3.4641252
• Log P: 3.4641252
• 摩尔折射率: 119.1215 cm^3
• 极化性: 45.82565 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.8
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 8