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

• ChemBase编号: 719255
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12OC(Cc2cccc1c1cncnc1)CNC(=O)C(CC)CC
• Canonical SMILES: CCC(C(=O)NCC1Cc2c(O1)c(ccc2)c1cncnc1)CC
• InChI: InChI=1S/C19H23N3O2/c1-3-13(4-2)19(23)22-11-16-8-14-6-5-7-17(18(14)24-16)15-9-20-12-21-10-15/h5-7,9-10,12-13,16H,3-4,8,11H2,1-2H3,(H,22,23)
• InChIKey: DSLVLFWZCLPLMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.38253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.79345
• LogD (pH = 7.4): 2.793467
• Log P: 2.7934673
• 摩尔折射率: 93.0985 cm^3
• 极化性: 37.228313 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.41
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4