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

• ChemBase编号: 850748
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1(cc(c2c1cccc2)CNCc1n[nH]c(=O)c2c1cccc2)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C21H21N5O2/c22-20(27)9-10-26-13-14(15-5-3-4-8-19(15)26)11-23-12-18-16-6-1-2-7-17(16)21(28)25-24-18/h1-8,13,23H,9-12H2,(H2,22,27)(H,25,28)
• InChIKey: WNFDOJUKQZBCMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.036311
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0524544
• LogD (pH = 7.4): 0.6731963
• Log P: 1.2984493
• 摩尔折射率: 107.3326 cm^3
• 极化性: 41.72213 Å^3
• 极化表面积: 101.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.63
• LOG S: -2.47
• 极化表面积: 105.8 Å^2
• 可自由旋转的化学键: 7