N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 860677
• 分子式: C30H37N3O4
• 平均质量: 503.63248
• 单一同位素质量: 503.27840668
• SMILES: c1(c(CN(C(=O)CCc2ccc(cc2)C)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)CCc1ccc(cc1)C)CC1CCCO1)N1CCOCC1
• InChI: InChI=1S/C30H37N3O4/c1-22-5-7-23(8-6-22)9-12-29(34)33(21-27-4-3-15-37-27)20-25-18-24-10-11-26(35-2)19-28(24)31-30(25)32-13-16-36-17-14-32/h5-8,10-11,18-19,27H,3-4,9,12-17,20-21H2,1-2H3
• InChIKey: TYOMRVQYMQXMAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-3-(4-methylphenyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.357327
• LogD (pH = 7.4): 4.82525
• Log P: 4.83644
• 摩尔折射率: 145.6918 cm^3
• 极化性: 57.02635 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.42
• LOG S: -5.94
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 8