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

• ChemBase编号: 329733
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: c1(c2c(cc(c1)Cl)CC(O2)CNC(=O)CC1=CCCCC1)c1ncccn1
• Canonical SMILES: O=C(CC1=CCCCC1)NCC1Cc2c(O1)c(cc(c2)Cl)c1ncccn1
• InChI: InChI=1S/C21H22ClN3O2/c22-16-10-15-11-17(13-25-19(26)9-14-5-2-1-3-6-14)27-20(15)18(12-16)21-23-7-4-8-24-21/h4-5,7-8,10,12,17H,1-3,6,9,11,13H2,(H,25,26)
• InChIKey: DOMIPDSEHPUPLK-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-(cyclohex-1-en-1-yl)acetamide
• IUPAC传统名: N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(cyclohex-1-en-1-yl)acetamide
• 别名: N-{[5-chloro-7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1-cyclohexen-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.674239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.732851
• LogD (pH = 7.4): 3.732863
• Log P: 3.732863
• 摩尔折射率: 116.4021 cm^3
• 极化性: 41.119656 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: 4.08
• LOG S: -5.97
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5