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

• ChemBase编号: 826326
• 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)CC1CC1
• Canonical SMILES: O=C(CC1CC1)NCC1Cc2c(O1)c(ccc2)c1ncccn1
• InChI: InChI=1S/C18H19N3O2/c22-16(9-12-5-6-12)21-11-14-10-13-3-1-4-15(17(13)23-14)18-19-7-2-8-20-18/h1-4,7-8,12,14H,5-6,9-11H2,(H,21,22)
• InChIKey: UCWKVXSFYYFHJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.299631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2796247
• LogD (pH = 7.4): 2.2796388
• Log P: 2.279639
• 摩尔折射率: 96.9443 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -4.05
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5