N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide

• ChemBase编号: 451325
• 分子式: C30H27FN2O3
• 平均质量: 482.5453832
• 单一同位素质量: 482.20057095
• SMILES: C(=O)(C1Oc2c(C1)cccc2)N(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)C1Cc2c(O1)cccc2)Cc1ccncc1
• InChI: InChI=1S/C30H27FN2O3/c31-26-10-8-22(9-11-26)14-17-35-27-6-3-4-24(18-27)21-33(20-23-12-15-32-16-13-23)30(34)29-19-25-5-1-2-7-28(25)36-29/h1-13,15-16,18,29H,14,17,19-21H2
• InChIKey: SXGWUEJXJLPGLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-N-(4-pyridinylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.611112
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.305651
• LogD (pH = 7.4): 5.4136314
• Log P: 5.415251
• 摩尔折射率: 136.3918 cm^3
• 极化性: 52.49687 Å^3
• 极化表面积: 51.66 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: 5.07
• LOG S: -6.15
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9