N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase编号: 610361
• 分子式: C28H23ClN4O3
• 平均质量: 498.96022
• 单一同位素质量: 498.1458683
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCC1Oc2c(c3cc4c([nH]cc4)cc3)cc(cc2C1)Cl)C
• Canonical SMILES: Clc1cc2CC(Oc2c(c1)c1ccc2c(c1)cc[nH]2)CNC(=O)C(c1n[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C28H23ClN4O3/c1-15(25-21-4-2-3-5-22(21)28(35)33-32-25)27(34)31-14-20-12-18-11-19(29)13-23(26(18)36-20)16-6-7-24-17(10-16)8-9-30-24/h2-11,13,15,20,30H,12,14H2,1H3,(H,31,34)(H,33,35)
• InChIKey: RYSKVHYMKCIDSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC传统名: N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• 别名: N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-oxo-3,4-dihydro-1-phthalazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.043368
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.7807183
• LogD (pH = 7.4): 4.780632
• Log P: 4.7807193
• 摩尔折射率: 138.1933 cm^3
• 极化性: 54.791355 Å^3
• 极化表面积: 95.58 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: 4
• 质子供体: 3
• Log P: 4.54
• LOG S: -7.79
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 5