N-[2-(7-methyl-1H-indol-3-yl)ethyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 635367
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: [nH]1c2c(c(c1)CCNC(=O)c1oc(cc1)CN1CCN(CC1)C)cccc2C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)NCCc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C22H28N4O2/c1-16-4-3-5-19-17(14-24-21(16)19)8-9-23-22(27)20-7-6-18(28-20)15-26-12-10-25(2)11-13-26/h3-7,14,24H,8-13,15H2,1-2H3,(H,23,27)
• InChIKey: YFFXGDWZCNNDOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-methyl-1H-indol-3-yl)ethyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(7-methyl-1H-indol-3-yl)ethyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• 别名: N-[2-(7-methyl-1H-indol-3-yl)ethyl]-5-[(4-methylpiperazin-1-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.911017
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.24659996
• LogD (pH = 7.4): 1.9559879
• Log P: 2.441644
• 摩尔折射率: 112.3896 cm^3
• 极化性: 43.654716 Å^3
• 极化表面积: 64.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -3.02
• 极化表面积: 64.51 Å^2
• 可自由旋转的化学键: 6