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

• ChemBase编号: 327045
• 分子式: C25H20ClN3O2
• 平均质量: 429.8982
• 单一同位素质量: 429.12440458
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(Cc1ccc2c(c1)cccc2)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C25H20ClN3O2/c26-23-11-19(21-12-27-15-28-13-21)9-20-10-22(31-25(20)23)14-29-24(30)8-16-5-6-17-3-1-2-4-18(17)7-16/h1-7,9,11-13,15,22H,8,10,14H2,(H,29,30)
• InChIKey: RAVMLDHBGPRKAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 120.672 cm^3
• 极化性: 48.85698 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
• Acid pKa: 14.675668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.088645
• LogD (pH = 7.4): 4.088669
• Log P: 4.0886693

Provided by Chembridge

• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 4.4
• LOG S: -6.55