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

• ChemBase编号: 352020
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: c12c(c3ncccn3)cccc2CC(O1)CNC(=O)c1c(cco1)C
• Canonical SMILES: O=C(c1occc1C)NCC1Cc2c(O1)c(ccc2)c1ncccn1
• InChI: InChI=1S/C19H17N3O3/c1-12-6-9-24-16(12)19(23)22-11-14-10-13-4-2-5-15(17(13)25-14)18-20-7-3-8-21-18/h2-9,14H,10-11H2,1H3,(H,22,23)
• InChIKey: ZFGXHKAEEDZAGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.524735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6579518
• LogD (pH = 7.4): 2.6579657
• Log P: 2.657966
• 摩尔折射率: 103.0726 cm^3
• 极化性: 35.35493 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -4.88
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4