3-(1H-indol-3-yl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]propanamide

• ChemBase编号: 527109
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: n1[nH]c(=O)c2c(c1CNC(=O)CCc1c[nH]c3c1cccc3)cccc2
• Canonical SMILES: O=C(NCc1n[nH]c(=O)c2c1cccc2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H18N4O2/c25-19(10-9-13-11-21-17-8-4-3-5-14(13)17)22-12-18-15-6-1-2-7-16(15)20(26)24-23-18/h1-8,11,21H,9-10,12H2,(H,22,25)(H,24,26)
• InChIKey: OZRBRIPZFILVRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]propanamide
• IUPAC传统名: 3-(1H-indol-3-yl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]propanamide
• 别名: 3-(1H-indol-3-yl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.034849
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1074202
• LogD (pH = 7.4): 2.1073322
• Log P: 2.1074214
• 摩尔折射率: 99.2092 cm^3
• 极化性: 38.355545 Å^3
• 极化表面积: 86.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.64
• LOG S: -3.13
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 5