N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-3-fluoro-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 453951
• 分子式: C29H30FNO4
• 平均质量: 475.5512032
• 单一同位素质量: 475.21588667
• SMILES: N(C(=O)c1cc(F)ccc1)(Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)CC1OCCC1
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)c1cccc(c1)F)CC1CCCO1
• InChI: InChI=1S/C29H30FNO4/c1-33-28-14-20(11-12-27(28)35-26-16-21-6-2-3-7-22(21)17-26)18-31(19-25-10-5-13-34-25)29(32)23-8-4-9-24(30)15-23/h2-4,6-9,11-12,14-15,25-26H,5,10,13,16-19H2,1H3
• InChIKey: FYMPTOJVIQEXPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-3-fluoro-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-3-fluoro-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-3-fluoro-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.3544497
• LogD (pH = 7.4): 5.3544497
• Log P: 5.3544497
• 摩尔折射率: 133.2873 cm^3
• 极化性: 50.846855 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 5.38
• LOG S: -6.9
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7