N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 384502
• 分子式: C28H33N5O5
• 平均质量: 519.59212
• 单一同位素质量: 519.24816918
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCOCC1)CN(C(=O)CCn1nc(cc1)C)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)CCn1ccc(n1)C)Cc1ccco1)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C28H33N5O5/c1-20-8-10-33(30-20)11-9-26(34)32(19-22-5-4-14-38-22)18-21-17-23-24(35-2)6-7-25(36-3)27(23)29-28(21)31-12-15-37-16-13-31/h4-8,10,14,17H,9,11-13,15-16,18-19H2,1-3H3
• InChIKey: BWBXDHPEUSVDPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-{[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.700779
• LogD (pH = 7.4): 2.723096
• Log P: 2.7233875
• 摩尔折射率: 154.2329 cm^3
• 极化性: 55.487823 Å^3
• 极化表面积: 95.09 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.98
• 极化表面积: 95.09 Å^2
• 可自由旋转的化学键: 8