N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(naphthalen-1-yl)acetamide

• ChemBase编号: 316479
• 分子式: C25H20ClN3O2
• 平均质量: 429.8982
• 单一同位素质量: 429.12440458
• SMILES: c1(c2c(cc(c1)Cl)CC(O2)CNC(=O)Cc1c2c(ccc1)cccc2)c1ncccn1
• Canonical SMILES: O=C(Cc1cccc2c1cccc2)NCC1Cc2c(O1)c(cc(c2)Cl)c1ncccn1
• InChI: InChI=1S/C25H20ClN3O2/c26-19-11-18-12-20(31-24(18)22(14-19)25-27-9-4-10-28-25)15-29-23(30)13-17-7-3-6-16-5-1-2-8-21(16)17/h1-11,14,20H,12-13,15H2,(H,29,30)
• InChIKey: LAMSHPFORVJUMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(naphthalen-1-yl)acetamide
• IUPAC传统名: N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(naphthalen-1-yl)acetamide
• 别名: N-{[5-chloro-7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1-naphthyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.764275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7440968
• LogD (pH = 7.4): 4.7441087
• Log P: 4.7441087
• 摩尔折射率: 130.9469 cm^3
• 极化性: 48.147923 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.61
• LOG S: -6.69
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5