N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide

• ChemBase编号: 784940
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c12c(c3ncccn3)cccc2CC(O1)CNC(=O)C1CCC1
• Canonical SMILES: O=C(C1CCC1)NCC1Cc2c(O1)c(ccc2)c1ncccn1
• InChI: InChI=1S/C18H19N3O2/c22-18(12-4-1-5-12)21-11-14-10-13-6-2-7-15(16(13)23-14)17-19-8-3-9-20-17/h2-3,6-9,12,14H,1,4-5,10-11H2,(H,21,22)
• InChIKey: JCACGJQUVCXJJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.248693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5083556
• LogD (pH = 7.4): 2.5083697
• Log P: 2.5083697
• 摩尔折射率: 96.9702 cm^3
• 极化性: 33.973465 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.8
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4