N-(2H-1,3-benzodioxol-5-ylmethyl)-2-ethyl-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}butanamide

• ChemBase编号: 637530
• 分子式: C28H32FN3O4
• 平均质量: 493.5697832
• 单一同位素质量: 493.23768474
• SMILES: c1(c(CN(C(=O)C(CC)CC)Cc2cc3c(OCO3)cc2)cc2c(n1)cc(cc2)F)N1CCOCC1
• Canonical SMILES: CCC(C(=O)N(Cc1cc2ccc(cc2nc1N1CCOCC1)F)Cc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C28H32FN3O4/c1-3-20(4-2)28(33)32(16-19-5-8-25-26(13-19)36-18-35-25)17-22-14-21-6-7-23(29)15-24(21)30-27(22)31-9-11-34-12-10-31/h5-8,13-15,20H,3-4,9-12,16-18H2,1-2H3
• InChIKey: NFTXHFAJKMRNDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-ethyl-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}butanamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-ethyl-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}butanamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-N-{[7-fluoro-2-(4-morpholinyl)-3-quinolinyl]methyl}butanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.310549
• LogD (pH = 7.4): 5.4049096
• Log P: 5.4062605
• 摩尔折射率: 135.6091 cm^3
• 极化性: 53.049633 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.85
• LOG S: -4.06
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6