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

• ChemBase编号: 654699
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: c1(c(CN(C(=O)CC)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: CCC(=O)N(Cc1cc2ccc(cc2nc1N1CCOCC1)OC)CC1CCCO1
• InChI: InChI=1S/C23H31N3O4/c1-3-22(27)26(16-20-5-4-10-30-20)15-18-13-17-6-7-19(28-2)14-21(17)24-23(18)25-8-11-29-12-9-25/h6-7,13-14,20H,3-5,8-12,15-16H2,1-2H3
• InChIKey: JITCJTWPMCIMGT-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}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-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): 2.2655332
• LogD (pH = 7.4): 2.733456
• Log P: 2.744646
• 摩尔折射率: 115.9546 cm^3
• 极化性: 45.660988 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.4
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5