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

• ChemBase编号: 763652
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: n1(c(cc2c1cccc2)C)CCN(C(=O)c1oc(cc1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)N(CCn1c(C)cc2c1cccc2)C
• InChI: InChI=1S/C23H30N4O2/c1-18-16-19-6-4-5-7-21(19)27(18)15-12-25(3)23(28)22-9-8-20(29-22)17-26-13-10-24(2)11-14-26/h4-9,16H,10-15,17H2,1-3H3
• InChIKey: DTAZJKQWGYSSMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.16960557
• LogD (pH = 7.4): 1.8787261
• Log P: 2.3637226
• 摩尔折射率: 117.0129 cm^3
• 极化性: 45.4979 Å^3
• 极化表面积: 44.86 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: 0
• Log P: 2.05
• LOG S: -3.83
• 极化表面积: 44.86 Å^2
• 可自由旋转的化学键: 6