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

• ChemBase编号: 485545
• 分子式: C30H32FNO4
• 平均质量: 489.5777832
• 单一同位素质量: 489.23153673
• SMILES: C(=O)(N(Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)CC1OCCC1)Cc1ccc(F)cc1
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)Cc1ccc(cc1)F)CC1CCCO1
• InChI: InChI=1S/C30H32FNO4/c1-34-29-15-22(10-13-28(29)36-27-17-23-5-2-3-6-24(23)18-27)19-32(20-26-7-4-14-35-26)30(33)16-21-8-11-25(31)12-9-21/h2-3,5-6,8-13,15,26-27H,4,7,14,16-20H2,1H3
• InChIKey: DIGAEEZMMLPFIK-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}-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-2-(4-fluorophenyl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.334615
• LogD (pH = 7.4): 5.334615
• Log P: 5.334615
• 摩尔折射率: 137.3387 cm^3
• 极化性: 52.900845 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 5.22
• LOG S: -6.71
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8