N-[2-(dimethylamino)ethyl]-2-[4-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperazin-1-yl]acetamide hydrochloride

• ChemBase编号: 219111
• 分子式: C27H37ClN4O5
• 平均质量: 533.05948
• 单一同位素质量: 532.24524798
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1CCN(CC(=O)NCCN(C)C)CC1)C)cc1c(oc(c1C)C)c2C.Cl
• Canonical SMILES: CN(CCNC(=O)CN1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)C.Cl
• InChI: InChI=1S/C27H36N4O5.ClH/c1-16-19(4)35-25-18(3)26-21(13-20(16)25)17(2)22(27(34)36-26)14-24(33)31-11-9-30(10-12-31)15-23(32)28-7-8-29(5)6;/h13H,7-12,14-15H2,1-6H3,(H,28,32);1H
• InChIKey: WIDVIQHUZHQHFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-[4-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperazin-1-yl]acetamide hydrochloride
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-[4-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetyl)piperazin-1-yl]acetamide hydrochloride

登记号

• PubChem SID: 164275021
• PubChem CID: 45370055

理论计算性质

• Acid pKa: 14.660298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8412615
• LogD (pH = 7.4): 0.24291714
• Log P: 1.3890495
• 摩尔折射率: 139.0156 cm^3
• 极化性: 54.050842 Å^3
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds