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

• ChemBase编号: 489260
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c12OC(Cc2cccc1c1cncnc1)CNC(=O)CC1CC1
• Canonical SMILES: O=C(CC1CC1)NCC1Cc2c(O1)c(ccc2)c1cncnc1
• InChI: InChI=1S/C18H19N3O2/c22-17(6-12-4-5-12)21-10-15-7-13-2-1-3-16(18(13)23-15)14-8-19-11-20-9-14/h1-3,8-9,11-12,15H,4-7,10H2,(H,21,22)
• InChIKey: MPHOISVRIZVFOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.27651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6291884
• LogD (pH = 7.4): 1.6292055
• Log P: 1.6292056
• 摩尔折射率: 86.6694 cm^3
• 极化性: 34.6512 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: 1.71
• LOG S: -3.97
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5