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

• ChemBase编号: 332012
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: c12c(cc(cc2Cl)c2nccnc2)CC(O1)CNC(=O)CCN(CC)CC
• Canonical SMILES: CCN(CCC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cnccn1)CC
• InChI: InChI=1S/C20H25ClN4O2/c1-3-25(4-2)8-5-19(26)24-12-16-10-15-9-14(11-17(21)20(15)27-16)18-13-22-6-7-23-18/h6-7,9,11,13,16H,3-5,8,10,12H2,1-2H3,(H,24,26)
• InChIKey: PNKOPBGSULRKRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.690898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4416906
• LogD (pH = 7.4): -0.29750797
• Log P: 1.9809955
• 摩尔折射率: 105.7754 cm^3
• 极化性: 42.464123 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: -3.79
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5