2-[2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 607727
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)Cn2c(=O)cc(cn2)N2CCOCC2)C(Cc2c1cccc2)C
• Canonical SMILES: CC1Cc2c(N1C(=O)Cn1ncc(cc1=O)N1CCOCC1)cccc2
• InChI: InChI=1S/C19H22N4O3/c1-14-10-15-4-2-3-5-17(15)23(14)19(25)13-22-18(24)11-16(12-20-22)21-6-8-26-9-7-21/h2-5,11-12,14H,6-10,13H2,1H3
• InChIKey: SXUMARPGSXPUDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-5-(morpholin-4-yl)pyridazin-3-one
• 别名: 2-[2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-5-morpholin-4-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.536126
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6166402
• LogD (pH = 7.4): 0.61660904
• Log P: 0.61664075
• 摩尔折射率: 98.8325 cm^3
• 极化性: 36.82439 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.46
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3