N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-5,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 784988
• 分子式: C28H34N4O5
• 平均质量: 506.59336
• 单一同位素质量: 506.25292021
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)OC)N1CCOCC1)CC1OCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cc(C)c([nH]c1=O)C)CC1CCCO1)N1CCOCC1
• InChI: InChI=1S/C28H34N4O5/c1-18-13-24(27(33)29-19(18)2)28(34)32(17-23-5-4-10-37-23)16-21-14-20-6-7-22(35-3)15-25(20)30-26(21)31-8-11-36-12-9-31/h6-7,13-15,23H,4-5,8-12,16-17H2,1-3H3,(H,29,33)
• InChIKey: LFKFOYCBDKEHAR-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}-5,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-5,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-5,6-dimethyl-2-oxo-N-(tetrahydro-2-furanylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002504
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8379313
• LogD (pH = 7.4): 2.3057108
• Log P: 2.316995
• 摩尔折射率: 142.9047 cm^3
• 极化性: 54.87081 Å^3
• 极化表面积: 93.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.19
• LOG S: -2.35
• 极化表面积: 96.99 Å^2
• 可自由旋转的化学键: 6