N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)pent-4-enamide

• ChemBase编号: 831361
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: c1(c(CN(C(=O)CCC=C)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCCC1
• Canonical SMILES: C=CCCC(=O)N(Cc1cc2ccc(cc2nc1N1CCCC1)OC)CC1CCCO1
• InChI: InChI=1S/C25H33N3O3/c1-3-4-9-24(29)28(18-22-8-7-14-31-22)17-20-15-19-10-11-21(30-2)16-23(19)26-25(20)27-12-5-6-13-27/h3,10-11,15-16,22H,1,4-9,12-14,17-18H2,2H3
• InChIKey: LQGCEJFKVCOMGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)pent-4-enamide
• IUPAC传统名: N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)pent-4-enamide
• 别名: N-{[7-methoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-4-pentenamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4447112
• LogD (pH = 7.4): 3.9416723
• Log P: 3.9540935
• 摩尔折射率: 123.6672 cm^3
• 极化性: 48.41928 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.9
• LOG S: -4.97
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8