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

• ChemBase编号: 313641
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: c1(c2c(cc(c1)Cl)CC(O2)CNC(=O)CCN(CC)CC)c1ncccn1
• Canonical SMILES: CCN(CCC(=O)NCC1Cc2c(O1)c(cc(c2)Cl)c1ncccn1)CC
• InChI: InChI=1S/C20H25ClN4O2/c1-3-25(4-2)9-6-18(26)24-13-16-11-14-10-15(21)12-17(19(14)27-16)20-22-7-5-8-23-20/h5,7-8,10,12,16H,3-4,6,9,11,13H2,1-2H3,(H,24,26)
• InChIKey: YVZGQXXDSMRERY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.802916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8183534
• LogD (pH = 7.4): 0.43213946
• Log P: 2.7178335
• 摩尔折射率: 117.4004 cm^3
• 极化性: 41.776398 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.76
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5