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

• ChemBase编号: 412682
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c12OC(Cc2cccc1c1cncnc1)CNC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)NCC1Cc2c(O1)c(ccc2)c1cncnc1
• InChI: InChI=1S/C18H21N3O2/c1-18(2,3)17(22)21-10-14-7-12-5-4-6-15(16(12)23-14)13-8-19-11-20-9-13/h4-6,8-9,11,14H,7,10H2,1-3H3,(H,21,22)
• InChIKey: WBCJMUIWDNCZBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.283417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4603271
• LogD (pH = 7.4): 2.460344
• Log P: 2.4603443
• 摩尔折射率: 88.3975 cm^3
• 极化性: 35.383972 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: 1.97
• LOG S: -3.58
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4