3-(1H-indol-3-yl)-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]propanamide

• ChemBase编号: 336490
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C21H20N4O2/c26-20(10-9-16-13-23-19-8-4-3-6-17(16)19)22-11-12-25-21(27)18-7-2-1-5-15(18)14-24-25/h1-8,13-14,23H,9-12H2,(H,22,26)
• InChIKey: YUPWBFGXWPBKOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(1H-indol-3-yl)-N-[2-(1-oxophthalazin-2-yl)ethyl]propanamide
• 别名: 3-(1H-indol-3-yl)-N-[2-(1-oxophthalazin-2(1H)-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.431204
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6130981
• LogD (pH = 7.4): 2.6130981
• Log P: 2.6130984
• 摩尔折射率: 104.8772 cm^3
• 极化性: 40.200592 Å^3
• 极化表面积: 77.56 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: 3
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.75
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 6