N-{[6,7-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 355307
• 分子式: C26H35N5O5
• 平均质量: 497.5866
• 单一同位素质量: 497.26381925
• SMILES: c1(c(CN(C(=O)CCn2nc(cc2)C)CCOC)cc2c(n1)cc(c(c2)OC)OC)N1CCOCC1
• Canonical SMILES: COCCN(C(=O)CCn1ccc(n1)C)Cc1cc2cc(OC)c(cc2nc1N1CCOCC1)OC
• InChI: InChI=1S/C26H35N5O5/c1-19-5-7-31(28-19)8-6-25(32)30(9-12-33-2)18-21-15-20-16-23(34-3)24(35-4)17-22(20)27-26(21)29-10-13-36-14-11-29/h5,7,15-17H,6,8-14,18H2,1-4H3
• InChIKey: QQUSRYZGGMGNBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6,7-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[6,7-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-{[6,7-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-methoxyethyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.2664258
• LogD (pH = 7.4): 1.8736708
• Log P: 1.8916923
• 摩尔折射率: 148.2729 cm^3
• 极化性: 53.399937 Å^3
• 极化表面积: 91.18 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.77
• 极化表面积: 91.18 Å^2
• 可自由旋转的化学键: 8